GroupTheory`
GroupTheory`
GTCrystalData
GTCrystalData[input]
provides information about crystal structures. Input can be a Strukturbericht classification, or a molecular formula.
Details and Options
- Information about crystal structures with respect to the Strukturbericht classification is provided. "Citation" given as (v,p) points to Strukturbericht volume v and page p.
- The following Strukturbericht notations appear:
- A - elements
B - compounds of type AB
C - compounds of type
D - compounds of type
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:
-
GOTable False Prints the complete table of information GOStructures False Expects Strukturbericht information GOVerbose False Controls 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
Examples
open allclose allBasic Examples (1)
The type A1 contains elements with fcc structure.
This structure is implemented in the structure file.
The space group number is used for the search.
It is also possible to search for a Pearson symbol or a space group number. Those symbols can appear multiple times. The first appearance in the table will be selected.
