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Cu2As3

Alexandria ALEX

Alex-ID: agm005409150 · Space group: R-3m (#166)

Basic Information

Formula
Cu2As3
Alex-ID
agm005409150
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
85.67
ų
Cell a
7.7269
Å
Cell b
7.7269
Å
Cell c
7.7269
Å
α angle
27.31
°
β angle
27.31
°
γ angle
27.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2As3
Cu
2.00 · 40.0%
As
3.00 · 60.0%

Energy & Stability

Energy above hull
0.1767
eV/atom
Formation energy
0.1767
eV/atom
Corrected total energy
-21.3847
eV
Raw total energy
-21.3847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_11_spg166

Decomposition

As Cu

Computed at

2023-03-17 13:12:41.286171

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: agm005409150).

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 agm005409150
data_agm005409150
_cell_length_a     7.72694
_cell_length_b     7.72694
_cell_length_c     7.72694
_cell_angle_alpha  27.30542
_cell_angle_beta   27.30542
_cell_angle_gamma  27.30542
_cell_volume       85.66634
_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 0.39528 0.39528 0.39528 1.00000
  Cu2 Cu 0.60472 0.60472 0.60472 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.79750 0.79750 0.79750 1.00000
  As3 As 0.20250 0.20250 0.20250 1.00000
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