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Cs(SbS2)2

Alexandria ALEX

Alex-ID: agm005266486 · Space group: P-1 (#2)

Basic Information

Formula
Cs(SbS2)2
Alex-ID
agm005266486
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
444.92
ų
Cell a
6.7357
Å
Cell b
7.0327
Å
Cell c
9.8033
Å
α angle
90.01
°
β angle
99.32
°
γ angle
103.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(SbS2)2
Cs
2.00 · 14.3%
Sb
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.9078
eV/atom
Corrected total energy
-63.9307
eV
Raw total energy
-58.6230
eV

Electronic Structure

Indirect band gap
1.5368
eV
Direct band gap
1.7453
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_107_spg2

Decomposition

CsSbS6 Cs5Sb13S22 Cs2Sb4S7

Computed at

2022-12-12 10:38:28.063993

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: agm005266486).

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 agm005266486
data_agm005266486
_cell_length_a     6.73572
_cell_length_b     7.03271
_cell_length_c     9.80334
_cell_angle_alpha  90.01110
_cell_angle_beta   99.31525
_cell_angle_gamma  103.67416
_cell_volume       444.91658
_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
  Cs1 Cs 0.84510 0.70459 0.08253 1.00000
  Cs2 Cs 0.15490 0.29541 0.91747 1.00000
  Sb1 Sb 0.59545 0.11851 0.31900 1.00000
  Sb2 Sb 0.40455 0.88149 0.68100 1.00000
  Sb3 Sb 0.18506 0.35557 0.44489 1.00000
  Sb4 Sb 0.81494 0.64443 0.55511 1.00000
  S1 S 0.47100 0.41899 0.27545 1.00000
  S2 S 0.52900 0.58101 0.72455 1.00000
  S3 S 0.92714 0.21418 0.22985 1.00000
  S4 S 0.07286 0.78582 0.77015 1.00000
  S5 S 0.42973 0.93034 0.08022 1.00000
  S6 S 0.57027 0.06966 0.91978 1.00000
  S7 S 0.83730 0.30531 0.58385 1.00000
  S8 S 0.16270 0.69469 0.41615 1.00000
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