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KMg(CoCl4)2

Alexandria ALEX

Alex-ID: agm004884082 · Space group: R-3 (#148)

Basic Information

Formula
KMg(CoCl4)2
Alex-ID
agm004884082
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
321.23
ų
Cell a
6.3144
Å
Cell b
6.3144
Å
Cell c
9.9917
Å
α angle
71.58
°
β angle
71.58
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMg(CoCl4)2
K
1.00 · 8.3%
Mg
1.00 · 8.3%
Co
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-1.4768
eV/atom
Corrected total energy
-44.6962
eV
Raw total energy
-44.6962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5271
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

CoCl3 K2CoCl4 MgCl2 CoCl2

Computed at

2023-01-01 22:22:42.754104

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: agm004884082).

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 agm004884082
data_agm004884082
_cell_length_a     6.31445
_cell_length_b     6.31445
_cell_length_c     9.99165
_cell_angle_alpha  71.57964
_cell_angle_beta   71.57964
_cell_angle_gamma  60.00000
_cell_volume       321.22993
_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 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.25608 0.25608 0.23177 1.00000
  Co2 Co 0.74392 0.74392 0.76823 1.00000
  Cl1 Cl 0.17787 0.17787 0.46640 1.00000
  Cl2 Cl 0.62187 0.27024 0.16155 1.00000
  Cl3 Cl 0.82213 0.82213 0.53360 1.00000
  Cl4 Cl 0.94634 0.62187 0.16155 1.00000
  Cl5 Cl 0.05366 0.37813 0.83845 1.00000
  Cl6 Cl 0.27024 0.94634 0.16155 1.00000
  Cl7 Cl 0.72976 0.05366 0.83845 1.00000
  Cl8 Cl 0.37813 0.72976 0.83845 1.00000
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