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KMg(FeCl4)2

Alexandria ALEX

Alex-ID: agm004884091 · Space group: C2/m (#12)

Basic Information

Formula
KMg(FeCl4)2
Alex-ID
agm004884091
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.90
ų
Cell a
6.3800
Å
Cell b
6.3800
Å
Cell c
9.2310
Å
α angle
86.55
°
β angle
86.55
°
γ angle
68.60
°

Composition

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

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-1.6236
eV/atom
Corrected total energy
-49.1365
eV
Raw total energy
-49.1365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
9.0102
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

ABC2D8_293_spg12

Decomposition

KFeCl4 MgCl2 FeCl2

Computed at

2023-01-01 22:22:44.862111

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: agm004884091).

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 agm004884091
data_agm004884091
_cell_length_a     6.37999
_cell_length_b     6.37999
_cell_length_c     9.23100
_cell_angle_alpha  86.55198
_cell_angle_beta   86.55198
_cell_angle_gamma  68.59576
_cell_volume       348.89697
_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
  K1 K 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.62583 0.62583 0.21180 1.00000
  Fe2 Fe 0.37417 0.37417 0.78820 1.00000
  Cl1 Cl 0.75945 0.24830 0.79893 1.00000
  Cl2 Cl 0.76157 0.76157 0.01255 1.00000
  Cl3 Cl 0.70075 0.70075 0.42840 1.00000
  Cl4 Cl 0.29925 0.29925 0.57160 1.00000
  Cl5 Cl 0.23843 0.23843 0.98745 1.00000
  Cl6 Cl 0.24830 0.75945 0.79893 1.00000
  Cl7 Cl 0.75170 0.24055 0.20107 1.00000
  Cl8 Cl 0.24055 0.75170 0.20107 1.00000
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