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CaSbCl4

Alexandria ALEX

Alex-ID: agm005442545 · Space group: F-43m (#216)

Basic Information

Formula
CaSbCl4
Alex-ID
agm005442545
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
151.92
ų
Cell a
5.9893
Å
Cell b
5.9893
Å
Cell c
5.9893
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSbCl4
Ca
1.00 · 16.7%
Sb
1.00 · 16.7%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
1.4250
eV/atom
Formation energy
-0.5604
eV/atom
Corrected total energy
-14.5024
eV
Raw total energy
-14.5024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3658
Total magnetisation
-0.2449
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

SbCl3 Sb CaCl2

Computed at

2023-03-19 08:24:53.341157

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: agm005442545).

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 agm005442545
data_agm005442545
_cell_length_a     5.98926
_cell_length_b     5.98926
_cell_length_c     5.98926
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       151.91624
_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
  Sb1 Sb 0.75000 0.75000 0.75000 1.00000
  Cl1 Cl 0.87631 0.37456 0.37456 1.00000
  Cl2 Cl 0.37456 0.37456 0.87631 1.00000
  Cl3 Cl 0.37456 0.87631 0.37456 1.00000
  Cl4 Cl 0.37456 0.37456 0.37456 1.00000
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