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MaterialProject

< CondensedMatter.SparseNotes | Index

Material Project

• Material Project, DFT repository, login with email, receive a link no password
• Straightforward: click on elements, search materials, click on id number, generates a comprehensive page with inline visualization, download CIF and use VESTA
• e.g. MnF2, CoF2, MnSi (strange, also first two given as FM!), see fisica/FisCondMat/MaterialProject

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Bilbao Crystallographic Server

• The Server, let's run MnSi
• list groups, most Space Group Symmetry/ macros e.g Wyckpos/choose P2_1 3 (according to i.e. group 198
• definition of matrix-column representation of a symmetry operation
• Magnetic symmetry and applications/MAGNDATA show mag structure database
• Magnetic Wyckoff position e.g. choose 198.9. MnSi
• Space-group symmetry/KVEC
• MAXMAGN How to obtain all magnetic structures compatible with a given paramagnetic parent compound, see tutorial (commented on pc34)
• same with MnF2
  • group 136, kv-vector 0 0 0, cif in MaterialProject,
  • generates 12 BSN groups, 3 is Ferro 1,2,4, have non mag Mn,
  • 5- P42'/mnm' (#136.499) is the right one, MVISUALIZE it,
• exercise, generate cif from data and Structure Utilities/VISUALIZE
  • arXiv:0804.3569 LaFeAsOF

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VESTA

• Download

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Glossario

• sito enantiomerico (VESTA Style/Properties/Atoms) ottenibile per simmetria speculare (mirror)
• 14 reticoli di Bravais, reticoli di punti che rispettano simmetrie puntuali e traslazionali
• reticolo con base, reticolo di atomi, la base viene sostituita ad ogni punto del reticolo di Bravais
• cella primitiva, unitaria, che non contiene atomi
• see Seitz for Seitz symbols, nomenclauture of R symbols, geometric interpretation
• names of Brillouin zone points.