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Ca(SbS2)2

Alexandria ALEX

Alex-ID: agm005994556 · Space group: P1 (#1)

Basic Information

Formula
Ca(SbS2)2
Alex-ID
agm005994556
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
366.95
ų
Cell a
8.0510
Å
Cell b
7.6361
Å
Cell c
7.8839
Å
α angle
112.14
°
β angle
112.12
°
γ angle
105.18
°

Composition

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

Energy & Stability

Energy above hull
0.0674
eV/atom
Formation energy
-1.1102
eV/atom
Corrected total energy
-69.0561
eV
Raw total energy
-63.7484
eV

Electronic Structure

Indirect band gap
1.4202
eV
Direct band gap
1.4749
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_191_spg122

Decomposition

Ca2Sb2S5 Sb2S3

Computed at

2023-10-16 06:53:15

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: agm005994556).

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 agm005994556
data_agm005994556
_cell_length_a     8.05102
_cell_length_b     7.63613
_cell_length_c     7.88389
_cell_angle_alpha  112.13882
_cell_angle_beta   112.12418
_cell_angle_gamma  105.18498
_cell_volume       366.95360
_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 0.15964 0.66530 0.51183 1.00000
  Ca2 Ca 0.99741 0.00941 0.01454 1.00000
  Sb1 Sb 0.66182 0.41894 0.76404 1.00000
  Sb2 Sb 0.56059 0.36765 0.23096 1.00000
  Sb3 Sb 0.13367 0.35014 0.78426 1.00000
  Sb4 Sb 0.66211 0.88174 0.22494 1.00000
  S1 S 0.84887 0.21725 0.25301 1.00000
  S2 S 0.24511 0.47148 0.16860 1.00000
  S3 S 0.81112 0.05498 0.64798 1.00000
  S4 S 0.41103 0.13237 0.33212 1.00000
  S5 S 0.95753 0.61513 0.74661 1.00000
  S6 S 0.53533 0.68630 0.76925 1.00000
  S7 S 0.92192 0.76076 0.22236 1.00000
  S8 S 0.34388 0.11856 0.82952 1.00000
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