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Cu4As2H

Alexandria ALEX

Alex-ID: agm005994511 · Space group: I-4 (#82)

Basic Information

Formula
Cu4As2H
Alex-ID
agm005994511
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
183.81
ų
Cell a
6.2786
Å
Cell b
6.2797
Å
Cell c
6.2779
Å
α angle
116.18
°
β angle
116.06
°
γ angle
96.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4As2H
Cu
8.00 · 57.1%
As
4.00 · 28.6%
H
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1766
eV/atom
Formation energy
0.1566
eV/atom
Corrected total energy
-56.1648
eV
Raw total energy
-56.1648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1455
eV
DOS at Fermi level
2.7713
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_627_spg122

Decomposition

AsH Cu As

Computed at

2023-07-10 13:30:13.843862

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: agm005994511).

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 agm005994511
data_agm005994511
_cell_length_a     6.27859
_cell_length_b     6.27966
_cell_length_c     6.27787
_cell_angle_alpha  116.17937
_cell_angle_beta   116.05803
_cell_angle_gamma  96.89277
_cell_volume       183.81098
_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 0.09758 0.77110 0.79902 1.00000
  Cu2 Cu 0.73927 0.36825 0.79573 1.00000
  Cu3 Cu 0.97176 0.29845 0.20100 1.00000
  Cu4 Cu 0.70317 0.90241 0.67547 1.00000
  Cu5 Cu 0.22742 0.02834 0.32458 1.00000
  Cu6 Cu 0.57281 0.94332 0.20386 1.00000
  Cu7 Cu 0.05757 0.25940 0.63044 1.00000
  Cu8 Cu 0.62911 0.42717 0.36988 1.00000
  As1 As 0.26004 0.58769 0.14686 1.00000
  As2 As 0.44057 0.11364 0.85336 1.00000
  As3 As 0.88590 0.73946 0.32629 1.00000
  As4 As 0.41330 0.55935 0.67364 1.00000
  H1 H 0.75143 0.25118 0.49996 1.00000
  H2 H 0.00007 0.00023 0.99991 1.00000
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