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TiMoF6

Alexandria ALEX

Alex-ID: agm068898920 · Space group: R-3 (#148)

Basic Information

Formula
TiMoF6
Alex-ID
agm068898920
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
119.19
ų
Cell a
5.6841
Å
Cell b
5.6841
Å
Cell c
5.6841
Å
α angle
56.45
°
β angle
56.45
°
γ angle
56.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiMoF6
Ti
1.00 · 12.5%
Mo
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-3.2494
eV/atom
Corrected total energy
-53.2448
eV
Raw total energy
-49.7138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6901
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC6_206_spg148

Decomposition

TiF3 MoF3

Computed at

2024-09-13 14:47:58.184098

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: agm068898920).

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 agm068898920
data_agm068898920
_cell_length_a     5.68408
_cell_length_b     5.68408
_cell_length_c     5.68408
_cell_angle_alpha  56.44702
_cell_angle_beta   56.44702
_cell_angle_gamma  56.44702
_cell_volume       119.19038
_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
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  F1 F 0.73912 0.36989 0.14650 1.00000
  F2 F 0.36989 0.14650 0.73912 1.00000
  F3 F 0.85350 0.26088 0.63011 1.00000
  F4 F 0.63011 0.85350 0.26088 1.00000
  F5 F 0.26088 0.63011 0.85350 1.00000
  F6 F 0.14650 0.73912 0.36989 1.00000
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