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CuAsAu4

Alexandria ALEX

Alex-ID: agm005443210 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
CuAsAu4
Alex-ID
agm005443210
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
116.74
ų
Cell a
5.4859
Å
Cell b
5.4859
Å
Cell c
5.4859
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAsAu4
Cu
1.00 · 16.7%
As
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4168
eV/atom
Formation energy
0.3723
eV/atom
Corrected total energy
-19.6851
eV
Raw total energy
-19.6851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0691
eV
DOS at Fermi level
2.2753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Cu2Au5 As2Au CuAu6

Computed at

2023-03-20 17:15:10.402724

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005443210).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005443210
data_agm005443210
_cell_length_a     5.48594
_cell_length_b     5.48594
_cell_length_c     5.48594
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       116.74474
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cu1 Cu 0.75000 0.75000 0.75000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.87436 0.37521 0.37521 1.00000
  Au2 Au 0.37521 0.37521 0.87436 1.00000
  Au3 Au 0.37521 0.87436 0.37521 1.00000
  Au4 Au 0.37521 0.37521 0.37521 1.00000
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