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CsMg(FeCl4)2

Alexandria ALEX

Alex-ID: agm004884085 · Space group: C2/m (#12)

Basic Information

Formula
CsMg(FeCl4)2
Alex-ID
agm004884085
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.24
ų
Cell a
6.4068
Å
Cell b
6.4068
Å
Cell c
9.9946
Å
α angle
83.47
°
β angle
83.47
°
γ angle
67.79
°

Composition

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

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-1.6470
eV/atom
Corrected total energy
-49.1711
eV
Raw total energy
-49.1711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
9.0120
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

ABC2D8_131_spg2

Decomposition

CsFeCl4 MgCl2 FeCl2

Computed at

2023-01-01 22:22:43.666107

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: agm004884085).

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 agm004884085
data_agm004884085
_cell_length_a     6.40675
_cell_length_b     6.40675
_cell_length_c     9.99461
_cell_angle_alpha  83.47044
_cell_angle_beta   83.47044
_cell_angle_gamma  67.79430
_cell_volume       376.23608
_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 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.61472 0.61472 0.19549 1.00000
  Fe2 Fe 0.38528 0.38528 0.80451 1.00000
  Cl1 Cl 0.76895 0.26045 0.81352 1.00000
  Cl2 Cl 0.76260 0.76260 0.01204 1.00000
  Cl3 Cl 0.67903 0.67903 0.39696 1.00000
  Cl4 Cl 0.32097 0.32097 0.60304 1.00000
  Cl5 Cl 0.23740 0.23740 0.98796 1.00000
  Cl6 Cl 0.26045 0.76895 0.81352 1.00000
  Cl7 Cl 0.73955 0.23105 0.18648 1.00000
  Cl8 Cl 0.23105 0.73955 0.18648 1.00000
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