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K2TlFeF6

Alexandria ALEX

Alex-ID: agm004938232 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K2TlFeF6
Alex-ID
agm004938232
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
363.46
ų
Cell a
6.2583
Å
Cell b
6.5034
Å
Cell c
8.9303
Å
α angle
90.00
°
β angle
90.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TlFeF6
K
4.00 · 20.0%
Tl
2.00 · 10.0%
Fe
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-2.7941
eV/atom
Corrected total energy
-98.9954
eV
Raw total energy
-93.5294
eV

Electronic Structure

Indirect band gap
3.0265
eV
Direct band gap
3.0699
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9994
μB

Additional Information

Prototype ID

ABC2D6_315_spg14

Decomposition

K3FeF6 Tl3FeF6

Computed at

2022-07-23 01:20:37.781346

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: agm004938232).

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 agm004938232
data_agm004938232
_cell_length_a     6.25828
_cell_length_b     6.50343
_cell_length_c     8.93031
_cell_angle_alpha  90.00000
_cell_angle_beta   90.22793
_cell_angle_gamma  90.00000
_cell_volume       363.46285
_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 0.01585 0.94900 0.25156 1.00000
  K2 K 0.51585 0.55100 0.75156 1.00000
  K3 K 0.98415 0.05100 0.74844 1.00000
  K4 K 0.48415 0.44900 0.24844 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  F1 F 0.25419 0.66605 0.04782 1.00000
  F2 F 0.75419 0.83395 0.54782 1.00000
  F3 F 0.74581 0.33395 0.95218 1.00000
  F4 F 0.24581 0.16605 0.45218 1.00000
  F5 F 0.34738 0.75156 0.42951 1.00000
  F6 F 0.84738 0.74844 0.92951 1.00000
  F7 F 0.65262 0.24844 0.57049 1.00000
  F8 F 0.15262 0.25156 0.07049 1.00000
  F9 F 0.89116 0.55254 0.20345 1.00000
  F10 F 0.39116 0.94746 0.70345 1.00000
  F11 F 0.10884 0.44746 0.79655 1.00000
  F12 F 0.60884 0.05254 0.29655 1.00000
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