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Database of Magnetic Structures
Determined by Neutron Diffraction

by: M.Dul, B.Lesniewska, A.Oles, L.Pytlik, W.Sikora

Faculty of Physics and Nuclear Techniques, University of Mining and Metallurgy,
al.Mickiewicza 30, 30-059 Krakow, Poland


In this work a proposition of magnetic database and its presentation by computer program is given. The source files are organized in a way strictly connected to CIF standard, accepted by International Union of Crystallography. These files contain information about the paramagnetic phase above the magnetic phase transition, and the magnetically ordered phases below the transition. The magnetic structure description includes the transition temperatures, magnitude of the magnetic moments and their directions. Symmetry based description is also given. To all the information corresponding references are given. This information is presented by a program written in C++, in text and graphic modes, which provides a possibility to search, to show and print all the information and draw crystallographic and magnetic unit cells.

Keywords: Magnetic order, Phase transitions, Diffraction

Correspondence should be directed to: W.Sikora,
Faculty of Physics and Nuclear Techniques, University of Mining and Metallurgy,
al.Mickiewicza 30, 30-059 Krakow, Poland
fax: (48)-12-340010

Short introduction to the Database of Magnetic Structures

In the present paper we forward a proposition of a magnetic database source files and their presentation by a computer program. The general assumption for our database is the treatment of compounds with ordered magnetic structure, not the individual printed papers. Only the stoichiometric compounds investigated by neutron diffraction are included. The database items contain results of a compilation of data from various sources concerning a given magnetic compound. Mainly published papers with experimental determination of the magnetic structure were used, but some group theory descriptions, both published and done by one of the authors (W.Sikora), are also included.

The source files are orga8nized in a way related to the CIF standard [1]. The first set of data, concerning the crystallographic parameters of a given compund, uses the exact forms of CIF data names. The description concerns the paramagnetic phase (PF), right above the first magnetic phase transition and all the magnetic phases below. It includes: the symmetry space group, cell parameters and atomic positions with the corresponding measurement temperatures. The coordinate system used for description of the PF should be chosen according to the International Tables for Crystallography (ITC) [2].
Here you can see a filled CIF form used for the crystalline data. The remaining sets of data concern the description of the magnetically ordered phases found in the respective compound. For each magnetic phase a separate data set is built. The data files for a sequence of magnetic phases in one compound are labelled in the order of decreasing temperatures. The description of each magnetic phase is done in a coordinate system consistent with the respective crystallographic phase description. We present here both a vocabulary of magnetic keywords and a filled form used for the magnetic data.

The preliminary version of the entry forms has been discussed with the participants of "Workshop on Application of Symmetry Analysis ..." held in Krakow(Poland) in June 1996, and here we present the final form prepared after the ECNS'96 conference (held in Zurich).

The data files for each magnetic phase include:

For all the above data the respective references are given, when available. A sample reference list is presented here.

The information is presented by a program written in C++, providing a possibility to search the database using several various criteria (elements, symmetry group etc.). For the chosen magnetic phase the information is presented in three blocks: the crystalline data, the magnetic structure and the list of references. The display is splitted vertically into two windows, so that two data blocks (choosen by the user) can be seen at the same time. In each window the information can be scrolled up and down. When required a picture of crystalline unit cell or magnetic structure can be loaded into one of the windows. Here you can see:

Our intention is to distribute the database only as a datafile, presented by the program mentioned above. The reason for that is to provide the possibility of a permanent update and the correction of errors. We plan to distribute the package on the "registered users" basis with rather small registration fee. We expect the users to contribute to the database both by the filled in entry forms as well as the correction of data records. In our opinion the above rules should provide the required flexibility and also a form of quality control.


Financial support from the Polish State Committe for Scientific Research Grant No. 2P 30210707 is kindly acknowledged.


To order the empty data forms by e-mail or just to send a comment you can send an e-mail to the authors at the

AGH Institute of Physics.


Preliminary version of the presentation program, providing a possibility to browse the contents of the database, is already available. The program searches for the requested compound, shows the text description files and draws pictures of both crystalline and magnetic structure of the compund. Together with program a sample database is provided, including 30-40 compounds with rather simple magnetic structures. The preliminary version is not able to deal with the more complicated, modulated magnetic structures, which will available later, in the fully developed presentation program.

The program can be downloaded in the form of a ZIP archive, including the program, the index and body of the database and two additional modules. All the files should be unpacked into one directory. For the proper work of the program about 560K of free operational memory is required. You can control the program both by mouse and the keyboard. All possible comments and bug descriptions are very welcome. The authors will try to correct the bugs as well as take into account all the users suggestions in the future versions of the program.

New !

In the latest version of the program (dated May 1998) a new feature has been added i.e. the possibility to dump a graphic windows including a crystal or magnetic structure picture to a .PCX type file, which can be viewed, modified or pasted to other documents by many programs. The lastest version of the database includes about 150 compounds.

You can download the program by clicking HERE (ver.099e) or HERE (ver.099f).

The versions differ in the naming of the .PCX files containing the screen dump pictures.

Last updated on: Oct. 01-st, 1998