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As2H3S4

Alexandria ALEX

Alex-ID: agm005694997 · Space group: P-1 (#2)

Basic Information

Formula
As2H3S4
Alex-ID
agm005694997
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
488.48
ų
Cell a
9.3759
Å
Cell b
6.0406
Å
Cell c
9.8976
Å
α angle
103.05
°
β angle
75.81
°
γ angle
72.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As2H3S4
As
4.00 · 22.2%
H
6.00 · 33.3%
S
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1456
eV/atom
Formation energy
-0.3440
eV/atom
Corrected total energy
-77.2483
eV
Raw total energy
-71.9406
eV

Electronic Structure

Indirect band gap
1.3151
eV
Direct band gap
1.3450
eV
DOS at Fermi level
-0.0018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1033_spg2

Decomposition

As2S3 H2S AsS

Computed at

2023-06-30 21:46:57.417746

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: agm005694997).

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 agm005694997
data_agm005694997
_cell_length_a     9.37590
_cell_length_b     6.04056
_cell_length_c     9.89760
_cell_angle_alpha  103.05370
_cell_angle_beta   75.81027
_cell_angle_gamma  72.01474
_cell_volume       488.47794
_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 0.85026 0.50083 0.38116 1.00000
  As2 As 0.44129 0.90678 0.76200 1.00000
  As3 As 0.14974 0.49917 0.61884 1.00000
  As4 As 0.55871 0.09322 0.23800 1.00000
  H1 H 0.02306 0.02706 0.18635 1.00000
  H2 H 0.30036 0.23304 0.03793 1.00000
  H3 H 0.97694 0.97294 0.81365 1.00000
  H4 H 0.69964 0.76696 0.96207 1.00000
  H5 H 0.56810 0.00405 0.37145 1.00000
  H6 H 0.43190 0.99595 0.62855 1.00000
  S1 S 0.17803 0.48880 0.38597 1.00000
  S2 S 0.29589 0.11558 0.27478 1.00000
  S3 S 0.82197 0.51120 0.61403 1.00000
  S4 S 0.70411 0.88442 0.72522 1.00000
  S5 S 0.89171 0.09444 0.30522 1.00000
  S6 S 0.32013 0.30056 0.91434 1.00000
  S7 S 0.10829 0.90556 0.69478 1.00000
  S8 S 0.67987 0.69944 0.08566 1.00000
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