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K2TmCuCl6

Alexandria ALEX

Alex-ID: agm003205461 · Space group: Fm-3m (#225)

Basic Information

Formula
K2TmCuCl6
Alex-ID
agm003205461
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
270.56
ų
Cell a
7.2598
Å
Cell b
7.2598
Å
Cell c
7.2598
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TmCuCl6
K
2.00 · 20.0%
Tm
1.00 · 10.0%
Cu
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
-2.0966
eV/atom
Corrected total energy
-39.3253
eV
Raw total energy
-39.3253
eV

Electronic Structure

Indirect band gap
2.2926
eV
Direct band gap
2.5017
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0798
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

K3TmCl6 Cu3Cl4 TmCl3 Cu

Computed at

2021-12-03 18:27:33.281732

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: agm003205461).

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 agm003205461
data_agm003205461
_cell_length_a     7.25982
_cell_length_b     7.25982
_cell_length_c     7.25982
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       270.55931
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.74737 0.25263 0.25263 1.00000
  Cl2 Cl 0.25263 0.25263 0.74737 1.00000
  Cl3 Cl 0.25263 0.74737 0.74737 1.00000
  Cl4 Cl 0.25263 0.74737 0.25263 1.00000
  Cl5 Cl 0.74737 0.25263 0.74737 1.00000
  Cl6 Cl 0.74737 0.74737 0.25263 1.00000
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