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Cu2AsH7

Alexandria ALEX

Alex-ID: agm006198548 · Space group: P1 (#1)

Basic Information

Formula
Cu2AsH7
Alex-ID
agm006198548
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
104.67
ų
Cell a
4.5778
Å
Cell b
6.4341
Å
Cell c
4.8616
Å
α angle
118.52
°
β angle
57.46
°
γ angle
112.12
°

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
0.2036
eV/atom
Formation energy
0.1491
eV/atom
Corrected total energy
-34.1564
eV
Raw total energy
-34.1564
eV

Electronic Structure

Indirect band gap
1.1315
eV
Direct band gap
1.2719
eV
DOS at Fermi level
-0.0010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_835_spg1

Decomposition

AsH9 AsH Cu

Computed at

2024-01-02 00:35:11

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: agm006198548).

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 agm006198548
data_agm006198548
_cell_length_a     4.57781
_cell_length_b     6.43413
_cell_length_c     4.86161
_cell_angle_alpha  118.52349
_cell_angle_beta   57.45987
_cell_angle_gamma  112.12317
_cell_volume       104.66795
_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 0.08363 0.74827 0.20670 1.00000
  H2 H 0.01611 0.12399 0.71767 1.00000
  H3 H 0.53441 0.77945 0.81962 1.00000
  H4 H 0.04514 0.05738 0.12126 1.00000
  H5 H 0.43583 0.80654 0.49055 1.00000
  H6 H 0.66178 0.28681 0.28740 1.00000
  H7 H 0.80178 0.56941 0.82545 1.00000
  As1 As 0.05324 0.27641 0.05676 1.00000
  Cu1 Cu 0.16430 0.73875 0.83392 1.00000
  Cu2 Cu 0.43618 0.67038 0.10884 1.00000
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