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Co2CuAs8

Alexandria ALEX

Alex-ID: agm005998883 · Space group: P-1 (#2)

Basic Information

Formula
Co2CuAs8
Alex-ID
agm005998883
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
216.75
ų
Cell a
4.3203
Å
Cell b
7.8231
Å
Cell c
7.7452
Å
α angle
121.73
°
β angle
97.36
°
γ angle
95.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2CuAs8
As
8.00 · 72.7%
Co
2.00 · 18.2%
Cu
1.00 · 9.1%

Energy & Stability

Energy above hull
0.3103
eV/atom
Formation energy
0.0897
eV/atom
Corrected total energy
-54.6170
eV
Raw total energy
-54.6170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1567_spg2

Decomposition

CoAs3 As Cu

Computed at

2023-10-11 21:08:17.218316

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: agm005998883).

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 agm005998883
data_agm005998883
_cell_length_a     4.32031
_cell_length_b     7.82312
_cell_length_c     7.74518
_cell_angle_alpha  121.72643
_cell_angle_beta   97.36396
_cell_angle_gamma  95.38266
_cell_volume       216.75004
_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
  As1 As 0.08274 0.58236 0.19330 1.00000
  As2 As 0.91726 0.41764 0.80669 1.00000
  As3 As 0.67583 0.88315 0.20784 1.00000
  As4 As 0.33807 0.15632 0.34412 1.00000
  As5 As 0.34706 0.69518 0.83578 1.00000
  As6 As 0.32417 0.11685 0.79214 1.00000
  As7 As 0.66193 0.84368 0.65586 1.00000
  As8 As 0.65294 0.30482 0.16420 1.00000
  Co1 Co 0.38677 0.34497 0.68733 1.00000
  Co2 Co 0.61323 0.65503 0.31265 1.00000
  Cu1 Cu 0.00000 0.00000 0.99999 1.00000
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