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CsAlFeCl6

Alexandria ALEX

Alex-ID: agm005100404 · Space group: P312 (#149)

Basic Information

Formula
CsAlFeCl6
Alex-ID
agm005100404
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
274.05
ų
Cell a
6.3497
Å
Cell b
6.3484
Å
Cell c
7.8501
Å
α angle
90.07
°
β angle
90.03
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAlFeCl6
Cs
1.00 · 11.1%
Al
1.00 · 11.1%
Fe
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0943
eV/atom
Formation energy
-1.7588
eV/atom
Corrected total energy
-36.4166
eV
Raw total energy
-36.4166
eV

Electronic Structure

Indirect band gap
0.0669
eV
Direct band gap
0.0669
eV
DOS at Fermi level
5.6194
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

CsAlCl4 FeCl2

Computed at

2022-08-10 16:32:08.447030

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: agm005100404).

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 agm005100404
data_agm005100404
_cell_length_a     6.34967
_cell_length_b     6.34841
_cell_length_c     7.85006
_cell_angle_alpha  90.06651
_cell_angle_beta   90.02651
_cell_angle_gamma  60.00358
_cell_volume       274.05326
_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 0.99998 0.00000 0.99999 1.00000
  Al1 Al 0.33295 0.33353 0.49999 1.00000
  Fe1 Fe 0.66639 0.66677 0.49999 1.00000
  Cl1 Cl 0.01545 0.36813 0.32612 1.00000
  Cl2 Cl 0.36657 0.01579 0.67311 1.00000
  Cl3 Cl 0.61813 0.36661 0.67295 1.00000
  Cl4 Cl 0.01534 0.61647 0.67384 1.00000
  Cl5 Cl 0.36668 0.61756 0.32687 1.00000
  Cl6 Cl 0.61826 0.01518 0.32706 1.00000
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