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Cu2AsH7

Alexandria ALEX

Alex-ID: agm006198366 · Space group: P-1 (#2)

Basic Information

Formula
Cu2AsH7
Alex-ID
agm006198366
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
120.94
ų
Cell a
11.2494
Å
Cell b
3.3164
Å
Cell c
6.8701
Å
α angle
73.31
°
β angle
29.77
°
γ angle
79.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2AsH7
H
7.00 · 70.0%
As
1.00 · 10.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3560
eV/atom
Formation energy
0.3015
eV/atom
Corrected total energy
-32.6325
eV
Raw total energy
-32.6325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1187
eV
DOS at Fermi level
1.4470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_839_spg2

Decomposition

AsH9 AsH Cu

Computed at

2024-02-07 10:58:12

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: agm006198366).

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 agm006198366
data_agm006198366
_cell_length_a     11.24943
_cell_length_b     3.31636
_cell_length_c     6.87008
_cell_angle_alpha  73.31236
_cell_angle_beta   29.76863
_cell_angle_gamma  79.04979
_cell_volume       120.94341
_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
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.37916 0.68774 0.23546 1.00000
  H3 H 0.64254 0.72216 0.28801 1.00000
  H4 H 0.35746 0.27784 0.71199 1.00000
  H5 H 0.77480 0.89838 0.12960 1.00000
  H6 H 0.22520 0.10162 0.87040 1.00000
  H7 H 0.62084 0.31226 0.76454 1.00000
  As1 As 0.00000 0.00000 1.00000 1.00000
  Cu1 Cu 0.64713 0.82298 0.71858 1.00000
  Cu2 Cu 0.35287 0.17702 0.28142 1.00000
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