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AsH7Cl2

Alexandria ALEX

Alex-ID: agm006203045 · Space group: P1 (#1)

Basic Information

Formula
AsH7Cl2
Alex-ID
agm006203045
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
143.27
ų
Cell a
4.6913
Å
Cell b
5.4712
Å
Cell c
6.9797
Å
α angle
126.89
°
β angle
90.70
°
γ angle
89.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsH7Cl2
H
7.00 · 70.0%
As
1.00 · 10.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-0.3669
eV/atom
Corrected total energy
-33.5044
eV
Raw total energy
-33.5044
eV

Electronic Structure

Indirect band gap
5.3610
eV
Direct band gap
5.4031
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1315_spg1

Decomposition

AsH H3Cl

Computed at

2024-02-01 07:03:18

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: agm006203045).

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 agm006203045
data_agm006203045
_cell_length_a     4.69128
_cell_length_b     5.47122
_cell_length_c     6.97965
_cell_angle_alpha  126.89069
_cell_angle_beta   90.70049
_cell_angle_gamma  89.72791
_cell_volume       143.26704
_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 0.03896 0.29459 0.29652 1.00000
  H2 H 0.79619 0.20887 0.62012 1.00000
  H3 H 0.17328 0.60492 0.82645 1.00000
  H4 H 0.16083 0.18816 0.86684 1.00000
  H5 H 0.47148 0.81858 0.54468 1.00000
  H6 H 0.88168 0.26611 0.27005 1.00000
  H7 H 0.78387 0.58301 0.05759 1.00000
  As1 As 0.97727 0.39828 0.84395 1.00000
  Cl1 Cl 0.53873 0.85048 0.79293 1.00000
  Cl2 Cl 0.41011 0.84438 0.34904 1.00000
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