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CuAs2H7

Alexandria ALEX

Alex-ID: agm006198546 · Space group: P1 (#1)

Basic Information

Formula
CuAs2H7
Alex-ID
agm006198546
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
148.23
ų
Cell a
4.8351
Å
Cell b
4.6367
Å
Cell c
8.5781
Å
α angle
106.18
°
β angle
66.89
°
γ angle
122.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAs2H7
H
7.00 · 70.0%
As
2.00 · 20.0%
Cu
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1998
eV/atom
Formation energy
0.1381
eV/atom
Corrected total energy
-34.7566
eV
Raw total energy
-34.7566
eV

Electronic Structure

Indirect band gap
2.1992
eV
Direct band gap
2.4292
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_843_spg1

Decomposition

AsH9 AsH Cu

Computed at

2024-01-01 15:49:27

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: agm006198546).

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 agm006198546
data_agm006198546
_cell_length_a     4.83508
_cell_length_b     4.63667
_cell_length_c     8.57814
_cell_angle_alpha  106.17872
_cell_angle_beta   66.89311
_cell_angle_gamma  122.74071
_cell_volume       148.23174
_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 0.00955 0.94202 0.38557 1.00000
  H2 H 0.61238 0.80048 0.86952 1.00000
  H3 H 0.49063 0.43002 0.64479 1.00000
  H4 H 0.06382 0.07519 0.04908 1.00000
  H5 H 0.47062 0.92667 0.38403 1.00000
  H6 H 0.54915 0.31229 0.23217 1.00000
  H7 H 0.07386 0.45555 0.86864 1.00000
  As1 As 0.41035 0.72404 0.74381 1.00000
  As2 As 0.32724 0.92727 0.25309 1.00000
  Cu1 Cu 0.22479 0.46387 0.03747 1.00000
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