Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: A7B12C_cP20_195_ag_3e_b-001

If you are using this page, please cite:
H. Eckert, S. Divilov, M. J. Mehl, D. Hicks, A. C. Zettel, M. Esters. X. Campilongo and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 4. Submitted to Computational Materials Science.

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CdAsCl Structure: A7B12C_cP20_195_ag_3e_b-001





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Prototype AsCdCl
AFLOW prototype label A7B12C_cP20_195_ag_3e_b-001
ICSD 84983
Pearson symbol cP20
Space group number 195
Space group symbol
AFLOW prototype command aflow --proto=A7B12C_cP20_195_ag_3e_b-001
--params=

  • The paired Cd-II and Cd-III sites are never simultaneously occupied. The Cd-II site is filled 53.5% of the time, and Cd-III 46.5%. For approximate first-principles calculations one could average the two positions.


Basis vectors

Lattice coordinates Cartesian coordinates Wyckoff position Atom type
= = (1a) As I
= = (1b) Cl I
= = (4e) Cd I
= = (4e) Cd I
= = (4e) Cd I
= = (4e) Cd I
= = (4e) Cd II
= = (4e) Cd II
= = (4e) Cd II
= = (4e) Cd II
= = (4e) Cd III
= = (4e) Cd III
= = (4e) Cd III
= = (4e) Cd III
= = (6g) As II
= = (6g) As II
= = (6g) As II
= = (6g) As II
= = (6g) As II
= = (6g) As II

References

  • A. V. Shevelkov, L. N. Reshetova, and B. A.Popovkin, CdAsCl: A Novel Pnictidohalide with a New Structure Type, J. Solid State Chem. 134, 282–285 (1997), doi:10.1006/jssc.1997.7555.

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