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HEAS Data Platform · Materials Science Database

KMgTlF6

Alexandria ALEX

Alex-ID: agm005072244 · Space group: Imma (#74)

Basic Information

Formula
KMgTlF6
Alex-ID
agm005072244
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
322.92
ų
Cell a
7.4952
Å
Cell b
8.0008
Å
Cell c
7.6841
Å
α angle
121.37
°
β angle
119.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMgTlF6
K
2.00 · 11.1%
Mg
2.00 · 11.1%
Tl
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-2.9254
eV/atom
Corrected total energy
-79.8298
eV
Raw total energy
-79.8298
eV

Electronic Structure

Indirect band gap
2.9882
eV
Direct band gap
3.1054
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_210_spg74

Decomposition

KTlF4 MgF2

Computed at

2022-08-07 05:32:48.623481

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: agm005072244).

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 agm005072244
data_agm005072244
_cell_length_a     7.49518
_cell_length_b     8.00083
_cell_length_c     7.68407
_cell_angle_alpha  121.37328
_cell_angle_beta   119.19010
_cell_angle_gamma  90.00000
_cell_volume       322.92037
_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 0.96173 0.71173 0.92345 1.00000
  K2 K 0.03827 0.28827 0.07655 1.00000
  Mg1 Mg 0.50000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.00000 1.00000
  F1 F 0.40510 0.65510 0.81021 1.00000
  F2 F 0.78655 0.03655 0.57310 1.00000
  F3 F 0.84177 0.04238 0.23061 1.00000
  F4 F 0.38884 0.68823 0.23061 1.00000
  F5 F 0.38884 0.04238 0.23061 1.00000
  F6 F 0.84177 0.68823 0.23061 1.00000
  F7 F 0.59490 0.34490 0.18979 1.00000
  F8 F 0.21345 0.96345 0.42690 1.00000
  F9 F 0.15823 0.95762 0.76939 1.00000
  F10 F 0.61116 0.31177 0.76939 1.00000
  F11 F 0.61116 0.95762 0.76939 1.00000
  F12 F 0.15823 0.31177 0.76939 1.00000
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