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TlCoMoF6

Alexandria ALEX

Alex-ID: agm005072229 · Space group: P-31c (#163)

Basic Information

Formula
TlCoMoF6
Alex-ID
agm005072229
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
328.67
ų
Cell a
5.6210
Å
Cell b
5.6210
Å
Cell c
12.0117
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCoMoF6
Tl
2.00 · 11.1%
Co
2.00 · 11.1%
Mo
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-2.5340
eV/atom
Corrected total energy
-103.3004
eV
Raw total energy
-92.4904
eV

Electronic Structure

Indirect band gap
2.9382
eV
Direct band gap
2.9390
eV
DOS at Fermi level
0.0000
Total magnetisation
11.9911
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

TlMoF4 CoF2

Computed at

2022-08-06 17:10:18.029907

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: agm005072229).

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 agm005072229
data_agm005072229
_cell_length_a     5.62096
_cell_length_b     5.62096
_cell_length_c     12.01166
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       328.66642
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.33333 0.66667 0.25000 1.00000
  Co2 Co 0.66667 0.33333 0.75000 1.00000
  Mo1 Mo 0.66667 0.33333 0.25000 1.00000
  Mo2 Mo 0.33333 0.66667 0.75000 1.00000
  F1 F 0.63080 0.63517 0.15859 1.00000
  F2 F 0.00438 0.36920 0.15859 1.00000
  F3 F 0.36920 0.00438 0.65859 1.00000
  F4 F 0.99562 0.63080 0.84141 1.00000
  F5 F 0.36482 0.36920 0.34141 1.00000
  F6 F 0.00438 0.63517 0.34141 1.00000
  F7 F 0.63518 0.00438 0.84141 1.00000
  F8 F 0.63080 0.99562 0.34141 1.00000
  F9 F 0.99562 0.36483 0.65859 1.00000
  F10 F 0.36482 0.99562 0.15859 1.00000
  F11 F 0.63518 0.63080 0.65859 1.00000
  F12 F 0.36920 0.36483 0.84141 1.00000
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