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Ca4SbCl5

Alexandria ALEX

Alex-ID: agm006123762 · Space group: C2/m (#12)

Basic Information

Formula
Ca4SbCl5
Alex-ID
agm006123762
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.62
ų
Cell a
4.2568
Å
Cell b
8.4280
Å
Cell c
9.2719
Å
α angle
105.31
°
β angle
103.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4SbCl5
Ca
4.00 · 40.0%
Sb
1.00 · 10.0%
Cl
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-2.3169
eV/atom
Corrected total energy
-41.5692
eV
Raw total energy
-41.5692
eV

Electronic Structure

Indirect band gap
1.1990
eV
Direct band gap
1.2192
eV
DOS at Fermi level
-0.0016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_185_spg12

Decomposition

Ca5Sb3Cl CaCl2

Computed at

2023-10-10 21:13:21

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: agm006123762).

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 agm006123762
data_agm006123762
_cell_length_a     4.25678
_cell_length_b     8.42796
_cell_length_c     9.27193
_cell_angle_alpha  105.30806
_cell_angle_beta   103.27071
_cell_angle_gamma  89.99999
_cell_volume       311.61859
_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 0.67421 0.12107 0.34842 1.00000
  Ca2 Ca 0.00307 0.25660 0.00614 1.00000
  Ca3 Ca 0.32579 0.87893 0.65158 1.00000
  Ca4 Ca 0.99693 0.74340 0.99386 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.16720 0.32797 0.33441 1.00000
  Cl2 Cl 0.17076 0.88038 0.34152 1.00000
  Cl3 Cl 0.82924 0.11962 0.65848 1.00000
  Cl4 Cl 0.50000 0.50000 0.00000 1.00000
  Cl5 Cl 0.83280 0.67203 0.66559 1.00000
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