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KTl2Mo3F12

Alexandria ALEX

Alex-ID: agm082391685 · Space group: R-3m (#166)

Basic Information

Formula
KTl2Mo3F12
Alex-ID
agm082391685
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
352.14
ų
Cell a
7.8493
Å
Cell b
7.8493
Å
Cell c
7.8493
Å
α angle
61.32
°
β angle
61.32
°
γ angle
61.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTl2Mo3F12
K
1.00 · 5.6%
Tl
2.00 · 11.1%
Mo
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-2.7383
eV/atom
Corrected total energy
-104.6644
eV
Raw total energy
-94.0714
eV

Electronic Structure

Indirect band gap
3.6631
eV
Direct band gap
3.7255
eV
DOS at Fermi level
0.0000
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

TlMoF4 K2MoF5 MoF3

Computed at

2025-02-23 08:55:44

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: agm082391685).

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 agm082391685
data_agm082391685
_cell_length_a     7.84932
_cell_length_b     7.84932
_cell_length_c     7.84932
_cell_angle_alpha  61.32361
_cell_angle_beta   61.32361
_cell_angle_gamma  61.32361
_cell_volume       352.13754
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.36083 0.36083 0.36083 1.00000
  Tl2 Tl 0.63917 0.63917 0.63917 1.00000
  Mo1 Mo 0.00000 0.50000 0.00000 1.00000
  Mo2 Mo 0.50000 0.00000 0.00000 1.00000
  Mo3 Mo 0.00000 0.00000 0.50000 1.00000
  F1 F 0.13030 0.56272 0.13030 1.00000
  F2 F 0.86970 0.43728 0.86970 1.00000
  F3 F 0.56272 0.13030 0.13030 1.00000
  F4 F 0.43728 0.86970 0.86970 1.00000
  F5 F 0.13030 0.13030 0.56272 1.00000
  F6 F 0.86970 0.86970 0.43728 1.00000
  F7 F 0.72689 0.10261 0.72689 1.00000
  F8 F 0.27311 0.89739 0.27311 1.00000
  F9 F 0.10261 0.72689 0.72689 1.00000
  F10 F 0.89739 0.27311 0.27311 1.00000
  F11 F 0.72689 0.72689 0.10261 1.00000
  F12 F 0.27311 0.27311 0.89739 1.00000
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