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HEAS Data Platform · Materials Science Database

K2TmF6

Alexandria ALEX

Alex-ID: agm002390167 · Space group: C2/m (#12)

Basic Information

Formula
K2TmF6
Alex-ID
agm002390167
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.28
ų
Cell a
4.7544
Å
Cell b
6.5546
Å
Cell c
6.5540
Å
α angle
59.13
°
β angle
89.59
°
γ angle
90.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TmF6
K
2.00 · 22.2%
Tm
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
-3.3485
eV/atom
Corrected total energy
-45.3360
eV
Raw total energy
-45.3360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
8.0299
Total magnetisation
1.0288
μB

Additional Information

Prototype ID

AB2C6_4_spg162

Decomposition

K2TmF5 KF3 KTmF4

Computed at

2019-06-29 22:04:58

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: agm002390167).

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 agm002390167
data_agm002390167
_cell_length_a     4.75439
_cell_length_b     6.55464
_cell_length_c     6.55399
_cell_angle_alpha  59.12541
_cell_angle_beta   89.59457
_cell_angle_gamma  90.43643
_cell_volume       175.28190
_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 0.49963 0.66093 0.66102 1.00000
  K2 K 0.50037 0.33907 0.33898 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  F1 F 0.79892 0.70239 0.29795 1.00000
  F2 F 0.73615 0.26079 0.01433 1.00000
  F3 F 0.20108 0.29761 0.70205 1.00000
  F4 F 0.26452 0.01460 0.26036 1.00000
  F5 F 0.26385 0.73921 0.98567 1.00000
  F6 F 0.73548 0.98540 0.73964 1.00000
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