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HEAS Data Platform · Materials Science Database

KTmFeCl6

Alexandria ALEX

Alex-ID: agm005100441 · Space group: P312 (#149)

Basic Information

Formula
KTmFeCl6
Alex-ID
agm005100441
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
256.40
ų
Cell a
6.4573
Å
Cell b
6.4575
Å
Cell c
7.0984
Å
α angle
89.99
°
β angle
90.02
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTmFeCl6
K
1.00 · 11.1%
Tm
1.00 · 11.1%
Fe
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1495
eV/atom
Formation energy
-1.9660
eV/atom
Corrected total energy
-39.2535
eV
Raw total energy
-39.2535
eV

Electronic Structure

Indirect band gap
0.8576
eV
Direct band gap
0.8654
eV
DOS at Fermi level
-0.1684
Total magnetisation
0.1012
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

TmCl3 K3TmCl6 FeCl2

Computed at

2022-12-21 18:44:56.769487

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: agm005100441).

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 agm005100441
data_agm005100441
_cell_length_a     6.45732
_cell_length_b     6.45750
_cell_length_c     7.09836
_cell_angle_alpha  89.98908
_cell_angle_beta   90.01577
_cell_angle_gamma  60.02743
_cell_volume       256.40425
_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 0.99995 0.99997 0.99998 1.00000
  Tm1 Tm 0.33332 0.33332 0.49995 1.00000
  Fe1 Fe 0.66666 0.66675 0.50001 1.00000
  Cl1 Cl 0.97257 0.37968 0.30077 1.00000
  Cl2 Cl 0.37970 0.97260 0.69920 1.00000
  Cl3 Cl 0.64779 0.37953 0.69925 1.00000
  Cl4 Cl 0.97280 0.64744 0.69929 1.00000
  Cl5 Cl 0.37951 0.64787 0.30074 1.00000
  Cl6 Cl 0.64746 0.97288 0.30072 1.00000
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