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CsCr(FeCl4)2

Alexandria ALEX

Alex-ID: agm004876166 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
CsCr(FeCl4)2
Alex-ID
agm004876166
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
345.79
ų
Cell a
6.2778
Å
Cell b
6.2778
Å
Cell c
10.7601
Å
α angle
73.04
°
β angle
73.04
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCr(FeCl4)2
Cs
1.00 · 8.3%
Cr
1.00 · 8.3%
Fe
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
-1.4254
eV/atom
Corrected total energy
-54.5414
eV
Raw total energy
-54.5414
eV

Electronic Structure

Indirect band gap
0.0089
eV
Direct band gap
0.0292
eV
DOS at Fermi level
11.8762
Total magnetisation
10.8839
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

Cs3Cr2Cl9 CrCl3 FeCl2

Computed at

2022-12-19 19:57:28.700056

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: agm004876166).

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 agm004876166
data_agm004876166
_cell_length_a     6.27779
_cell_length_b     6.27779
_cell_length_c     10.76013
_cell_angle_alpha  73.03934
_cell_angle_beta   73.03934
_cell_angle_gamma  60.00000
_cell_volume       345.78765
_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 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.26672 0.26672 0.19984 1.00000
  Fe2 Fe 0.73328 0.73328 0.80016 1.00000
  Cl1 Cl 0.19316 0.19316 0.42052 1.00000
  Cl2 Cl 0.65177 0.26479 0.13760 1.00000
  Cl3 Cl 0.80684 0.80684 0.57948 1.00000
  Cl4 Cl 0.94584 0.65177 0.13760 1.00000
  Cl5 Cl 0.05416 0.34823 0.86240 1.00000
  Cl6 Cl 0.26479 0.94584 0.13760 1.00000
  Cl7 Cl 0.73521 0.05416 0.86240 1.00000
  Cl8 Cl 0.34823 0.73521 0.86240 1.00000
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