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AsHS

Alexandria ALEX

Alex-ID: agm005676166 · Space group: P-1 (#2)

Basic Information

Formula
AsHS
Alex-ID
agm005676166
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
134.02
ų
Cell a
3.6980
Å
Cell b
8.3522
Å
Cell c
6.2212
Å
α angle
93.50
°
β angle
86.99
°
γ angle
135.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsHS
As
2.00 · 33.3%
H
2.00 · 33.3%
S
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-0.3368
eV/atom
Corrected total energy
-26.0540
eV
Raw total energy
-24.7271
eV

Electronic Structure

Indirect band gap
1.0448
eV
Direct band gap
1.2266
eV
DOS at Fermi level
-0.0017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7978_spg2

Decomposition

H2S As AsS

Computed at

2023-06-17 16:26:11.618474

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: agm005676166).

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 agm005676166
data_agm005676166
_cell_length_a     3.69798
_cell_length_b     8.35217
_cell_length_c     6.22119
_cell_angle_alpha  93.49811
_cell_angle_beta   86.98742
_cell_angle_gamma  135.66502
_cell_volume       134.02243
_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
  As1 As 0.08266 0.62377 0.10882 1.00000
  As2 As 0.73798 0.73218 0.37257 1.00000
  H1 H 0.96256 0.42374 0.65630 1.00000
  H2 H 0.85808 0.93222 0.82509 1.00000
  S1 S 0.19641 0.38176 0.52668 1.00000
  S2 S 0.62423 0.97419 0.95471 1.00000
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