Navigation

HEAS Data Platform · Materials Science Database

Cu3As4

Alexandria ALEX

Alex-ID: agm005221149 · Space group: Immm (#71)

Basic Information

Formula
Cu3As4
Alex-ID
agm005221149
Elements
2
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
262.15
ų
Cell a
10.6459
Å
Cell b
10.6459
Å
Cell c
10.6459
Å
α angle
159.68
°
β angle
141.18
°
γ angle
44.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3As4
Cu
6.00 · 42.9%
As
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2028
eV/atom
Formation energy
0.2028
eV/atom
Corrected total energy
-59.3160
eV
Raw total energy
-59.3160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
5.7776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_266_spg71

Decomposition

As Cu

Computed at

2023-05-06 17:01:00.899583

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: agm005221149).

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 agm005221149
data_agm005221149
_cell_length_a     10.64594
_cell_length_b     10.64594
_cell_length_c     10.64594
_cell_angle_alpha  159.68047
_cell_angle_beta   141.17619
_cell_angle_gamma  44.20514
_cell_volume       262.15069
_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 0.77340 0.56774 0.20565 1.00000
  Cu2 Cu 0.22660 0.43226 0.79435 1.00000
  Cu3 Cu 0.63791 0.43226 0.20565 1.00000
  Cu4 Cu 0.36209 0.56774 0.79435 1.00000
  Cu5 Cu 0.66939 0.66939 0.00000 1.00000
  Cu6 Cu 0.33061 0.33061 0.00000 1.00000
  As1 As 0.90241 0.15540 0.74702 1.00000
  As2 As 0.09759 0.84460 0.25298 1.00000
  As3 As 0.59162 0.84460 0.74702 1.00000
  As4 As 0.40838 0.15540 0.25298 1.00000
  As5 As 0.82203 0.00000 0.82203 1.00000
  As6 As 0.17797 0.00000 0.17797 1.00000
  As7 As 0.75450 0.25450 0.50000 1.00000
  As8 As 0.24550 0.74550 0.50000 1.00000
Get direct link