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H2S

Alexandria ALEX

Alex-ID: agm080596413 · Space group: P1 (#1)

Basic Information

Formula
H2S
Alex-ID
agm080596413
Elements
2
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
347.21
ų
Cell a
7.3759
Å
Cell b
7.8707
Å
Cell c
7.9622
Å
α angle
106.69
°
β angle
115.47
°
γ angle
107.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2S
H
12.00 · 66.7%
S
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.4660
eV/atom
Corrected total energy
-72.0287
eV
Raw total energy
-68.0480
eV

Electronic Structure

Indirect band gap
4.1751
eV
Direct band gap
4.2235
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_9790_spg1

Decomposition

H2S

Computed at

2025-05-03 11:04:04.948511

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: agm080596413).

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 agm080596413
data_agm080596413
_cell_length_a     7.37590
_cell_length_b     7.87067
_cell_length_c     7.96218
_cell_angle_alpha  106.69259
_cell_angle_beta   115.46617
_cell_angle_gamma  107.75969
_cell_volume       347.20536
_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 0.40340 0.54066 0.74037 1.00000
  H2 H 0.81992 0.18540 0.09581 1.00000
  H3 H 0.53935 0.09186 0.82401 1.00000
  H4 H 0.26184 0.52379 0.45932 1.00000
  H5 H 0.64432 0.72470 0.43099 1.00000
  H6 H 0.22554 0.97929 0.93195 1.00000
  H7 H 0.14797 0.74970 0.68183 1.00000
  H8 H 0.44379 0.43405 0.22738 1.00000
  H9 H 0.66734 0.29936 0.47640 1.00000
  H10 H 0.87586 0.73562 0.88822 1.00000
  H11 H 0.81928 0.54483 0.99708 1.00000
  H12 H 0.36222 0.21116 0.42849 1.00000
  S1 S 0.76956 0.17609 0.90784 1.00000
  S2 S 0.18608 0.43449 0.55683 1.00000
  S3 S 0.11967 0.91694 0.72065 1.00000
  S4 S 0.42917 0.60543 0.24811 1.00000
  S5 S 0.81981 0.72433 0.02721 1.00000
  S6 S 0.46489 0.12229 0.35749 1.00000
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