Öffnet in neuem Fenster Opens in a new window Öffnet externe Seite Opens an external site Öffnet externe Seite in neuem Fenster Opens an external site in a new window

Department Structure and Dynamics of Energy Materials

Databases, evaluation and plotting software

For the analysis of X-ray diffraction data there are different databases and software packages at disposal. The software is either single user licenced or it exists a network licence so that it can be used from individual personal computer. In case of interest please contact the lab responsible.



Powder diffraction databases

International Center for Diffraction Data - Powder Diffraction File (ICDD-PDF4+ Web)

  • The powder diffraction database PDF4+ of the International Centre for Diffraction Data (ICDD) is used for fast and reliable phase analysis and contains extracted information from more than 250,000 powder diffractograms or single crystal structure determinations of elements as well as inorganic and metallic compounds.
  • The full version of the database is installed as a single-user licence on the instrument computers in the laboratories PT005 and PT006. It can only be used on these computers, as the licences are bound to these computers.
  • It can be used either as a direct search in the database by double-clicking on the desktop icon or as a component in the Bruker EVA phase analysis software.
  • A freely available alternative is the COD database (Crystallography Open Database), which can be integrated locally into mining software (see also software for phase analysis).
  • Link: ICDD-PDF4+

Inorganic crystal structure database

Inorganic crystal structure database FIZ-ICSD

  • The Fachinformationszentrum (FIZ) Karlsruhe provides the world's largest database ICSD with inorganic crystal structure data.
  • The data is compiled by evaluating and extracting literature data. It comprises almost 150,000 entries of inorganic crystal structures (elements, binary, ternary and quaternary compounds).
  • The HZB has web access to this database so that it can be viewed from your own workstation. If you would like to have access to the ICSD, please contact a lab responsible directly (M. Tovar / R. Schwiddessen). You will then receive the access ID and a password.

  • Link: FIZ-ICSCD

Evaluation software

Phase analysis, structure determination and refinement


Software for phase analysis of X-ray powder data using the databases ICDD-PDF4+ or Crystallography Open Database COD.

Further functions are described in detail on the manufacturer's page Bruker-Diffrac.EVA.

The X-ray Corelab has 20 EVA web licences that can be used decentrally. You can therefore install the programme on your computer and use it there. You can find the installation instructions here.


Match! Version 3

A programme comparable to DIFFRAC.EVA for qualitative and quantitative phase analysis. You can find more detailed information on the manufacturer's website

The HZB has a campus licence. You can therefore install Match! on your computer and use it there. If you would like to use Match! and need a licence therefore, please contact a lab responsible directly (M. Tovar / R. Schwiddessen). 


Bruker TOPAS, Version 6

Comprehensive program suite for the determination of crystal structures from powder data. Detailed information can be found on the Bruker homepage or on the Topas.Academic website.

X-ray Corelab has 3 TOPAS web licences that can be used decentrally. So you can install the programme on your computer. If you would like to use Topas and need a licence therefore, please contact a lab responsible directly (M. Tovar / R. Schwiddessen). 


Fullprof suite

The FullProf Suite is formed by a set of crystallographic programs mainly developed for Rietveld analysis of neutron or X-ray powder diffraction data collected at constant or variable step in scattering angle 2theta. Please find further information on the Fullprof suite website.

Fullprof is freeware and can be downloaded, installed and used free of charge. 

Panalytical: Phase analysis, Reflectivity, Texture, Epitaxy

Panalytical Highscore

Basis program for analysis of X-ray powder data (peak fitting, phase analysis, background...).


Panalytical Reflectivity

Program for evaluation of reflectivity data of thin films.


Panalytical Texture

Program for texture analysis of materials and for establishing pole figures (e.g. orientation distribution function).


Panalytical Epitaxy

Program for evaluation and  visualisation of epitactic thin films (e.g. reciprocal space mapping). 

Crystal structure plotting software

Diamond 4.0

Diamond is a very easy-to-use and comprehensive program for creating crystal structure images. More detailed information is available on the manufacturer's website

The HZB has a Diamond campus licence, so it can be used locally on your computer. If you would like to use Diamond and need a local licence therefore, please contact a lab responisble directly (M. Tovar / R. Schwiddessen).