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SbS2

Alexandria ALEX

Alex-ID: agm002181990 · Space group: C2/m (#12)

Basic Information

Formula
SbS2
Alex-ID
agm002181990
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.90
ų
Cell a
3.9588
Å
Cell b
7.9289
Å
Cell c
10.6273
Å
α angle
82.06
°
β angle
79.28
°
γ angle
75.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbS2
Sb
4.00 · 33.3%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6360
eV/atom
Corrected total energy
-57.1411
eV
Raw total energy
-51.8335
eV

Electronic Structure

Indirect band gap
1.2954
eV
Direct band gap
1.6148
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_457_spg12

Decomposition

SbS2

Computed at

2018-06-18 04:59:40

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: agm002181990).

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 agm002181990
data_agm002181990
_cell_length_a     3.95880
_cell_length_b     7.92894
_cell_length_c     10.62730
_cell_angle_alpha  82.05709
_cell_angle_beta   79.27875
_cell_angle_gamma  75.54508
_cell_volume       315.90361
_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
  Sb1 Sb 0.68305 0.70299 0.93065 1.00000
  Sb2 Sb 0.62199 0.18655 0.56936 1.00000
  Sb3 Sb 0.37801 0.81346 0.43063 1.00000
  Sb4 Sb 0.31695 0.29701 0.06935 1.00000
  S1 S 0.67103 0.51944 0.13866 1.00000
  S2 S 0.20955 0.94223 0.63875 1.00000
  S3 S 0.08055 0.39374 0.44493 1.00000
  S4 S 0.79045 0.05777 0.36125 1.00000
  S5 S 0.96842 0.11954 0.94348 1.00000
  S6 S 0.91945 0.60626 0.55506 1.00000
  S7 S 0.32897 0.48056 0.86134 1.00000
  S8 S 0.03158 0.88046 0.05652 1.00000
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