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CuAs2

Alexandria ALEX

Alex-ID: agm005482187 · Space group: C2/m (#12)

Basic Information

Formula
CuAs2
Alex-ID
agm005482187
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.20
ų
Cell a
6.3882
Å
Cell b
6.3882
Å
Cell c
7.3824
Å
α angle
70.24
°
β angle
70.24
°
γ angle
24.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAs2
Cu
2.00 · 33.3%
As
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1960
eV/atom
Formation energy
0.1960
eV/atom
Corrected total energy
-25.7422
eV
Raw total energy
-25.7422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0982
eV
DOS at Fermi level
1.1695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2625_spg12

Decomposition

As Cu

Computed at

2023-03-20 17:21:58.365821

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: agm005482187).

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 agm005482187
data_agm005482187
_cell_length_a     6.38821
_cell_length_b     6.38821
_cell_length_c     7.38240
_cell_angle_alpha  70.23533
_cell_angle_beta   70.23533
_cell_angle_gamma  24.72170
_cell_volume       118.20392
_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 0.78095 0.78095 0.13992 1.00000
  Cu2 Cu 0.21905 0.21905 0.86008 1.00000
  As1 As 0.43521 0.43521 0.90123 1.00000
  As2 As 0.17486 0.17486 0.43693 1.00000
  As3 As 0.82514 0.82514 0.56307 1.00000
  As4 As 0.56479 0.56479 0.09877 1.00000
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