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Ca(SbS3)2

Alexandria ALEX

Alex-ID: agm097286758 · Space group: P1 (#1)

Basic Information

Formula
Ca(SbS3)2
Alex-ID
agm097286758
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
264.94
ų
Cell a
5.7231
Å
Cell b
4.5935
Å
Cell c
10.1690
Å
α angle
97.22
°
β angle
88.32
°
γ angle
88.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(SbS3)2
Ca
1.00 · 11.1%
Sb
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0811
eV/atom
Formation energy
-0.9552
eV/atom
Corrected total energy
-43.6087
eV
Raw total energy
-39.6279
eV

Electronic Structure

Indirect band gap
1.2753
eV
Direct band gap
1.5171
eV
DOS at Fermi level
-0.0019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4495_spg2

Decomposition

SbS2 SbS9 CaS

Computed at

2025-04-07 07:11:30

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: agm097286758).

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 agm097286758
data_agm097286758
_cell_length_a     5.72309
_cell_length_b     4.59350
_cell_length_c     10.16904
_cell_angle_alpha  97.21574
_cell_angle_beta   88.32037
_cell_angle_gamma  88.24966
_cell_volume       264.94487
_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
  Ca1 Ca 0.54910 0.37217 0.21081 1.00000
  Sb1 Sb 0.91799 0.25790 0.85688 1.00000
  Sb2 Sb 0.09468 0.99750 0.39062 1.00000
  S1 S 0.80224 0.70678 0.02453 1.00000
  S2 S 0.16192 0.41325 0.58494 1.00000
  S3 S 0.05574 0.33932 0.21788 1.00000
  S4 S 0.82654 0.51496 0.66568 1.00000
  S5 S 0.51860 0.92180 0.36508 1.00000
  S6 S 0.57320 0.97632 0.93359 1.00000
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