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Cu2As

Alexandria ALEX

Alex-ID: agm005462855 · Space group: C2/m (#12)

Basic Information

Formula
Cu2As
Alex-ID
agm005462855
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
84.78
ų
Cell a
5.1140
Å
Cell b
5.1140
Å
Cell c
6.8868
Å
α angle
63.90
°
β angle
63.90
°
γ angle
31.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2As
Cu
4.00 · 66.7%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1328
eV/atom
Formation energy
0.1328
eV/atom
Corrected total energy
-25.1422
eV
Raw total energy
-25.1422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0503
eV
DOS at Fermi level
0.8106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_51_spg12

Decomposition

As Cu

Computed at

2023-03-20 16:53:39.391861

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: agm005462855).

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 agm005462855
data_agm005462855
_cell_length_a     5.11403
_cell_length_b     5.11403
_cell_length_c     6.88678
_cell_angle_alpha  63.89593
_cell_angle_beta   63.89593
_cell_angle_gamma  31.96794
_cell_volume       84.78483
_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 0.35286 0.35286 0.52570 1.00000
  Cu2 Cu 0.65115 0.65115 0.84428 1.00000
  Cu3 Cu 0.34885 0.34885 0.15572 1.00000
  Cu4 Cu 0.64714 0.64714 0.47430 1.00000
  As1 As 0.06731 0.06731 0.20637 1.00000
  As2 As 0.93269 0.93269 0.79363 1.00000
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