Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: AB4C_tP12_112_b_n_e-001

This structure originally had the label AB4C_tP12_112_b_n_e. Calls to that address will be redirected here.

If you are using this page, please cite:
D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comp. Mat. Sci. 161, S1-S1011 (2019). (doi=10.1016/j.commatsci.2018.10.043)

Links to this page

https://aflow.org/p/FV74
or https://aflow.org/p/AB4C_tP12_112_b_n_e-001
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α-CuAlCl Structure: AB4C_tP12_112_b_n_e-001





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Prototype AlClCu
AFLOW prototype label AB4C_tP12_112_b_n_e-001
ICSD 165608
Pearson symbol tP12
Space group number 112
Space group symbol
AFLOW prototype command aflow --proto=AB4C_tP12_112_b_n_e-001
--params=

Other compounds with this structure

-CuAlBr,  -CuAlClBr,  -CuAlClBr,  -CuAlClBr,  -CuGaBr,  -CuGaCl


  • This is the ground state structure of CuAlCl. There is also a metastable orthorhombic –CuAlCl structure.
  • The lattice parameters and coordinates of the Wyckoff positions have been inferred from the distance and angular data in (Martin, 1998).
  • The ICSD entry from (Martin, 1998) refers to the related compound –CuAlBr.


Basis vectors

Lattice coordinates Cartesian coordinates Wyckoff position Atom type
= = (2b) Al I
= = (2b) Al I
= = (2e) Cu I
= = (2e) Cu I
= = (8n) Cl I
= = (8n) Cl I
= = (8n) Cl I
= = (8n) Cl I
= = (8n) Cl I
= = (8n) Cl I
= = (8n) Cl I
= = (8n) Cl I

References

  • J. D. Martin, B. R. Leafblad, R. M. Sullivan, and P. D. Boyle, α- and β-CuAlCl:  Framework Construction Using Corner-Shared Tetrahedral Metal-Halide Building Blocks 37, 1341–1346 (1998), doi:10.1021/ic971148v.

Found in

  • P. Villars and K. Cenzual, Pearson's Crystal Data – Crystal Structure Database for Inorganic Compounds (2013). ASM International.

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