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Cu8As4Se

Alexandria ALEX

Alex-ID: agm097869725 · Space group: P1 (#1)

Basic Information

Formula
Cu8As4Se
Alex-ID
agm097869725
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
206.69
ų
Cell a
4.1693
Å
Cell b
7.0913
Å
Cell c
7.3999
Å
α angle
70.96
°
β angle
91.68
°
γ angle
89.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu8As4Se
Cu
8.00 · 61.5%
As
4.00 · 30.8%
Se
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1318
eV/atom
Formation energy
0.1057
eV/atom
Corrected total energy
-53.9944
eV
Raw total energy
-53.9944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1276
eV
DOS at Fermi level
4.4926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1281_spg6

Decomposition

CuAsSe Cu As

Computed at

2025-06-21 08:11:39

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: agm097869725).

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 agm097869725
data_agm097869725
_cell_length_a     4.16933
_cell_length_b     7.09132
_cell_length_c     7.39989
_cell_angle_alpha  70.95827
_cell_angle_beta   91.68175
_cell_angle_gamma  89.57346
_cell_volume       206.69160
_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 0.46485 0.61816 0.94760 1.00000
  Cu2 Cu 0.31728 0.39670 0.75078 1.00000
  Cu3 Cu 0.26250 0.49934 0.31471 1.00000
  Cu4 Cu 0.42164 0.75854 0.51858 1.00000
  Cu5 Cu 0.46827 0.15743 0.56234 1.00000
  Cu6 Cu 0.93033 0.68694 0.72660 1.00000
  Cu7 Cu 0.95566 0.78175 0.03853 1.00000
  Cu8 Cu 0.50693 0.22254 0.19255 1.00000
  As1 As 0.97771 0.10310 0.76658 1.00000
  As2 As 0.98960 0.41147 0.04281 1.00000
  As3 As 0.77340 0.47605 0.51614 1.00000
  As4 As 0.97263 0.01016 0.46235 1.00000
  Se1 Se 0.45920 0.87783 0.16043 1.00000
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