GTCrystalData

GTCrystalData[input]
provides information about crystal structures. Input can be a Strukturbericht classification, or a molecular formula.

DetailsDetails

  • Information about crystal structures with respect to the Strukturbericht classification is provided.
  • The following Strukturbericht notations appear:
  • A - elements
    B - compounds of type AB
    C - compounds of type AB_2
    D - compounds of type A_nB_m
    E - compounds with more than two sorts of atoms
    F - compounds with a radical of 2 or 3 atoms
    H - compounds with a radical of 5 or more atoms
    L - alloys
  • If input is a Strukturbericht classification, a table will be provided with information about the corresponding reference in Strukturbericht, the prototype of the structure, Pearson symbol and space group number. If a star (*) appears in the GTPack.struc field, this structure is implemented in the basic GTPack.struc structure file.
  • If GOStructures is set
  • True
  • , input can be a molecular formula. The command tries to find the crystal in the database and provides the same information as explained before.
  • The following options can be given:
  • GOTableFalsePrints the complete table of information
    GOStructuresFalseExpects Strukturbericht information as input
    GOVerboseFalseControls the output of additional information
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chapter 4.2

ExamplesExamplesopen allclose all

Basic Examples  (1)Basic Examples  (1)

First load the package:

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The type A1 contains elements with fcc structure.

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This structure is implemeted in the structure file.

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It is also possible to search for a Pearson symbol or a space group number. Those symbols can appear multiply. The first appearence in the table will be selected.

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