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Cs2FeCl4

Alexandria ALEX

Alex-ID: agm005860554 · Space group: P2_1/m (#11)

Basic Information

Formula
Cs2FeCl4
Alex-ID
agm005860554
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
519.16
ų
Cell a
7.3665
Å
Cell b
7.4879
Å
Cell c
9.9646
Å
α angle
90.00
°
β angle
109.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2FeCl4
Cs
4.00 · 28.6%
Fe
2.00 · 14.3%
Cl
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-1.8247
eV/atom
Corrected total energy
-55.9275
eV
Raw total energy
-55.9275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
14.0357
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C4_206_spg11

Decomposition

Cs3(FeCl4)2 Fe CsCl

Computed at

2023-09-08 14:52:01

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: agm005860554).

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 agm005860554
data_agm005860554
_cell_length_a     7.36649
_cell_length_b     7.48795
_cell_length_c     9.96456
_cell_angle_alpha  90.00000
_cell_angle_beta   109.17182
_cell_angle_gamma  90.00000
_cell_volume       519.15950
_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 0.70131 0.75000 0.03551 1.00000
  Cs2 Cs 0.29869 0.25000 0.96449 1.00000
  Cs3 Cs 0.19309 0.25000 0.41879 1.00000
  Cs4 Cs 0.80691 0.75000 0.58121 1.00000
  Fe1 Fe 0.29710 0.75000 0.21717 1.00000
  Fe2 Fe 0.70290 0.25000 0.78283 1.00000
  Cl1 Cl 0.49780 0.50640 0.27574 1.00000
  Cl2 Cl 0.15204 0.75000 0.97316 1.00000
  Cl3 Cl 0.84796 0.25000 0.02684 1.00000
  Cl4 Cl 0.49780 0.99360 0.27574 1.00000
  Cl5 Cl 0.91111 0.25000 0.65415 1.00000
  Cl6 Cl 0.50220 0.00640 0.72426 1.00000
  Cl7 Cl 0.50220 0.49360 0.72426 1.00000
  Cl8 Cl 0.08889 0.75000 0.34585 1.00000
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