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VSbS2

Alexandria ALEX

Alex-ID: agm005803504 · Space group: C2/c (#15)

Basic Information

Formula
VSbS2
Alex-ID
agm005803504
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
160.31
ų
Cell a
3.2807
Å
Cell b
5.8382
Å
Cell c
8.5890
Å
α angle
83.35
°
β angle
78.92
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VSbS2
V
2.00 · 25.0%
Sb
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
-0.9196
eV/atom
Corrected total energy
-50.3484
eV
Raw total energy
-47.6945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
5.2037
Total magnetisation
-0.0166
μB

Additional Information

Prototype ID

ABC2_1139_spg15

Decomposition

V5S8 Sb2S3 Sb

Computed at

2023-07-13 15:02:39.985458

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: agm005803504).

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 agm005803504
data_agm005803504
_cell_length_a     3.28069
_cell_length_b     5.83818
_cell_length_c     8.58897
_cell_angle_alpha  83.34508
_cell_angle_beta   78.92159
_cell_angle_gamma  89.97671
_cell_volume       160.31331
_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
  V1 V 0.03753 0.17062 0.30197 1.00000
  V2 V 0.53759 0.67075 0.30198 1.00000
  Sb1 Sb 0.21084 0.92088 0.80198 1.00000
  Sb2 Sb 0.86376 0.42089 0.80192 1.00000
  S1 S 0.62581 0.36814 0.13297 1.00000
  S2 S 0.95539 0.47331 0.47099 1.00000
  S3 S 0.44903 0.97338 0.47101 1.00000
  S4 S 0.11960 0.86821 0.13292 1.00000
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