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K2LiTaCl6

Alexandria ALEX

Alex-ID: agm005506263 · Space group: Fm-3m (#225)

Basic Information

Formula
K2LiTaCl6
Alex-ID
agm005506263
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
255.79
ų
Cell a
7.1252
Å
Cell b
7.1252
Å
Cell c
7.1252
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2LiTaCl6
K
2.00 · 20.0%
Li
1.00 · 10.0%
Ta
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1527
eV/atom
Formation energy
-1.8869
eV/atom
Corrected total energy
-42.3634
eV
Raw total energy
-42.3634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9702
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

KTaCl6 K2Ta3Cl9 LiCl KCl

Computed at

2023-03-20 06:54:51.969591

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: agm005506263).

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 agm005506263
data_agm005506263
_cell_length_a     7.12520
_cell_length_b     7.12520
_cell_length_c     7.12520
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       255.78575
_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 0.75000 0.75000 0.75000 1.00000
  K2 K 0.25000 0.25000 0.25000 1.00000
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.24584 0.75416 0.24584 1.00000
  Cl2 Cl 0.75416 0.24584 0.24584 1.00000
  Cl3 Cl 0.75416 0.24584 0.75416 1.00000
  Cl4 Cl 0.24584 0.24584 0.75416 1.00000
  Cl5 Cl 0.75416 0.75416 0.24584 1.00000
  Cl6 Cl 0.24584 0.75416 0.75416 1.00000
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