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CsFeSbCl6

Alexandria ALEX

Alex-ID: agm005100152 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CsFeSbCl6
Alex-ID
agm005100152
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
311.65
ų
Cell a
6.8097
Å
Cell b
6.8123
Å
Cell c
7.7567
Å
α angle
89.93
°
β angle
89.85
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsFeSbCl6
Cs
1.00 · 11.1%
Fe
1.00 · 11.1%
Sb
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-1.4711
eV/atom
Corrected total energy
-34.2041
eV
Raw total energy
-34.2041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
6.3236
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Cs3Sb2Cl9 FeCl2 SbCl3

Computed at

2022-08-12 17:13:25.914080

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: agm005100152).

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 agm005100152
data_agm005100152
_cell_length_a     6.80972
_cell_length_b     6.81226
_cell_length_c     7.75673
_cell_angle_alpha  89.92869
_cell_angle_beta   89.85430
_cell_angle_gamma  60.00764
_cell_volume       311.64603
_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
  Cs1 Cs 0.00014 0.99965 0.99999 1.00000
  Fe1 Fe 0.66732 0.66529 0.49999 1.00000
  Sb1 Sb 0.33365 0.33270 0.49999 1.00000
  Cl1 Cl 0.97934 0.38786 0.31149 1.00000
  Cl2 Cl 0.39008 0.97963 0.68989 1.00000
  Cl3 Cl 0.63271 0.38796 0.68853 1.00000
  Cl4 Cl 0.97960 0.63374 0.68801 1.00000
  Cl5 Cl 0.38666 0.63367 0.31195 1.00000
  Cl6 Cl 0.63025 0.97955 0.31007 1.00000
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