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Cs3CrCl4

Alexandria ALEX

Alex-ID: agm003561663 · Space group: I-43m (#217)

Basic Information

Formula
Cs3CrCl4
Alex-ID
agm003561663
Elements
3
Sites
8
Space group
I-43m (#217)
Crystal system
cubic
Volume
288.82
ų
Cell a
7.2124
Å
Cell b
7.2124
Å
Cell c
7.2124
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3CrCl4
Cs
3.00 · 37.5%
Cr
1.00 · 12.5%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2485
eV/atom
Formation energy
-1.7324
eV/atom
Corrected total energy
-31.0672
eV
Raw total energy
-31.0672
eV

Electronic Structure

Indirect band gap
0.4897
eV
Direct band gap
0.6169
eV
DOS at Fermi level
0.4554
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB3C4_6_spg217

Decomposition

Cs3Cr2Cl9 Cr CsCl

Computed at

2022-03-22 09:21:00.347802

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: agm003561663).

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 agm003561663
data_agm003561663
_cell_length_a     7.21243
_cell_length_b     7.21243
_cell_length_c     7.21243
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       288.81759
_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 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.50000 1.00000
  Cs3 Cs 0.50000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.64606 1.00000 1.00000 1.00000
  Cl2 Cl 1.00000 0.00000 0.64606 1.00000
  Cl3 Cl 0.35394 0.35394 0.35394 1.00000
  Cl4 Cl 1.00000 0.64606 0.00000 1.00000
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