Navigation

HEAS Data Platform · Materials Science Database

Cs4K2TmAlF12

Alexandria ALEX

Alex-ID: agm011220171 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs4K2TmAlF12
Alex-ID
agm011220171
Elements
5
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
452.40
ų
Cell a
12.7338
Å
Cell b
12.7338
Å
Cell c
12.7338
Å
α angle
29.83
°
β angle
29.83
°
γ angle
29.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4K2TmAlF12
Cs
4.00 · 20.0%
K
2.00 · 10.0%
Tm
1.00 · 5.0%
Al
1.00 · 5.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-3.5240
eV/atom
Corrected total energy
-101.3738
eV
Raw total energy
-101.3738
eV

Electronic Structure

Indirect band gap
5.5390
eV
Direct band gap
5.5390
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1418
μB

Additional Information

Prototype ID

ABC2D4E12_18_spg166

Decomposition

Cs2KTmF6 Cs2KAlF6

Computed at

2025-01-04 05:06:00

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: agm011220171).

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 agm011220171
data_agm011220171
_cell_length_a     12.73378
_cell_length_b     12.73378
_cell_length_c     12.73378
_cell_angle_alpha  29.82906
_cell_angle_beta   29.82906
_cell_angle_gamma  29.82906
_cell_volume       452.40214
_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
  Cs1 Cs 0.70191 0.70191 0.70191 1.00000
  Cs2 Cs 0.29809 0.29809 0.29809 1.00000
  Cs3 Cs 0.85954 0.85954 0.85954 1.00000
  Cs4 Cs 0.14046 0.14046 0.14046 1.00000
  K1 K 0.58881 0.58881 0.58881 1.00000
  K2 K 0.41119 0.41119 0.41119 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  F1 F 0.79530 0.39651 0.39651 1.00000
  F2 F 0.39651 0.39651 0.79530 1.00000
  F3 F 0.39651 0.79530 0.39651 1.00000
  F4 F 0.20470 0.60349 0.60349 1.00000
  F5 F 0.60349 0.60349 0.20470 1.00000
  F6 F 0.60349 0.20470 0.60349 1.00000
  F7 F 0.72001 0.18960 0.18960 1.00000
  F8 F 0.18960 0.18960 0.72001 1.00000
  F9 F 0.18960 0.72001 0.18960 1.00000
  F10 F 0.27999 0.81040 0.81040 1.00000
  F11 F 0.81040 0.81040 0.27999 1.00000
  F12 F 0.81040 0.27999 0.81040 1.00000
Get direct link