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Ca(S3Br)2

Alexandria ALEX

Alex-ID: agm005671160 · Space group: C2/m (#12)

Basic Information

Formula
Ca(S3Br)2
Alex-ID
agm005671160
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.95
ų
Cell a
4.2918
Å
Cell b
8.2450
Å
Cell c
8.2603
Å
α angle
109.84
°
β angle
90.26
°
γ angle
90.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(S3Br)2
Ca
1.00 · 11.1%
S
6.00 · 66.7%
Br
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0309
eV/atom
Corrected total energy
-39.3907
eV
Raw total energy
-35.4099
eV

Electronic Structure

Indirect band gap
2.0917
eV
Direct band gap
2.2907
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_74_spg12

Decomposition

Ca(S3Br)2

Computed at

2023-07-09 16:12:29.192913

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: agm005671160).

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 agm005671160
data_agm005671160
_cell_length_a     4.29176
_cell_length_b     8.24498
_cell_length_c     8.26032
_cell_angle_alpha  109.83598
_cell_angle_beta   90.26378
_cell_angle_gamma  90.17682
_cell_volume       274.94612
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.91071 0.52105 0.27695 1.00000
  S2 S 0.08929 0.47895 0.72305 1.00000
  S3 S 0.86182 0.68853 0.68846 1.00000
  S4 S 0.91165 0.27632 0.52055 1.00000
  S5 S 0.08835 0.72368 0.47945 1.00000
  S6 S 0.13818 0.31147 0.31154 1.00000
  Br1 Br 0.50041 0.85775 0.14119 1.00000
  Br2 Br 0.49959 0.14225 0.85881 1.00000
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