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KMg2TiCl8

Alexandria ALEX

Alex-ID: agm004899062 · Space group: C2/m (#12)

Basic Information

Formula
KMg2TiCl8
Alex-ID
agm004899062
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.71
ų
Cell a
6.2932
Å
Cell b
6.2933
Å
Cell c
8.6758
Å
α angle
79.10
°
β angle
79.24
°
γ angle
77.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMg2TiCl8
K
1.00 · 8.3%
Mg
2.00 · 16.7%
Ti
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0886
eV/atom
Formation energy
-2.1049
eV/atom
Corrected total energy
-47.4764
eV
Raw total energy
-47.4764
eV

Electronic Structure

Indirect band gap
0.1182
eV
Direct band gap
0.1895
eV
DOS at Fermi level
3.7538
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D8_339_spg12

Decomposition

K2Mg3Cl8 TiCl3 MgCl2

Computed at

2023-01-01 22:22:47.890121

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: agm004899062).

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 agm004899062
data_agm004899062
_cell_length_a     6.29324
_cell_length_b     6.29326
_cell_length_c     8.67577
_cell_angle_alpha  79.09990
_cell_angle_beta   79.23514
_cell_angle_gamma  77.62304
_cell_volume       325.70945
_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 0.45042 0.44950 0.72005 1.00000
  Mg2 Mg 0.54958 0.55050 0.27995 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.19548 0.75412 0.20960 1.00000
  Cl2 Cl 0.74818 0.75533 0.03539 1.00000
  Cl3 Cl 0.75946 0.19978 0.20828 1.00000
  Cl4 Cl 0.80452 0.24588 0.79040 1.00000
  Cl5 Cl 0.25182 0.24467 0.96461 1.00000
  Cl6 Cl 0.24054 0.80022 0.79172 1.00000
  Cl7 Cl 0.66649 0.67263 0.49028 1.00000
  Cl8 Cl 0.33351 0.32737 0.50972 1.00000
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