Navigation

HEAS Data Platform · Materials Science Database

Ca7SBr12

Alexandria ALEX

Alex-ID: agm005803479 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ca7SBr12
Alex-ID
agm005803479
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
680.09
ų
Cell a
9.3555
Å
Cell b
9.3555
Å
Cell c
9.3555
Å
α angle
107.10
°
β angle
107.10
°
γ angle
107.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca7SBr12
Ca
7.00 · 35.0%
S
1.00 · 5.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
-2.0607
eV/atom
Corrected total energy
-79.4305
eV
Raw total energy
-78.7671
eV

Electronic Structure

Indirect band gap
4.2771
eV
Direct band gap
4.3560
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

CaS CaBr2

Computed at

2023-07-16 09:43:35.679658

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: agm005803479).

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 agm005803479
data_agm005803479
_cell_length_a     9.35555
_cell_length_b     9.35555
_cell_length_c     9.35555
_cell_angle_alpha  107.09939
_cell_angle_beta   107.09940
_cell_angle_gamma  107.09939
_cell_volume       680.09420
_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 0.97136 0.65934 0.88091 1.00000
  Ca2 Ca 0.34066 0.11909 0.02864 1.00000
  Ca3 Ca 0.11909 0.02864 0.34066 1.00000
  Ca4 Ca 0.50000 0.50000 0.50000 1.00000
  Ca5 Ca 0.88091 0.97136 0.65934 1.00000
  Ca6 Ca 0.65934 0.88091 0.97136 1.00000
  Ca7 Ca 0.02864 0.34066 0.11909 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.92737 0.31391 0.78625 1.00000
  Br2 Br 0.68609 0.21375 0.07263 1.00000
  Br3 Br 0.45222 0.15751 0.37076 1.00000
  Br4 Br 0.84249 0.62924 0.54778 1.00000
  Br5 Br 0.21375 0.07263 0.68609 1.00000
  Br6 Br 0.62924 0.54778 0.84249 1.00000
  Br7 Br 0.37076 0.45222 0.15751 1.00000
  Br8 Br 0.78625 0.92737 0.31391 1.00000
  Br9 Br 0.15751 0.37076 0.45222 1.00000
  Br10 Br 0.54778 0.84249 0.62924 1.00000
  Br11 Br 0.31391 0.78625 0.92737 1.00000
  Br12 Br 0.07263 0.68609 0.21375 1.00000
Get direct link