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Cs2TiV3F12

Alexandria ALEX

Alex-ID: agm030286286 · Space group: R-3m (#166)

Basic Information

Formula
Cs2TiV3F12
Alex-ID
agm030286286
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
310.77
ų
Cell a
7.6032
Å
Cell b
7.6032
Å
Cell c
7.6032
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TiV3F12
Cs
2.00 · 11.1%
Ti
1.00 · 5.6%
V
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-3.2703
eV/atom
Corrected total energy
-112.8753
eV
Raw total energy
-107.8293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0429
eV
DOS at Fermi level
6.0322
Total magnetisation
9.0005
μB

Additional Information

Prototype ID

AB2C3D12_95_spg166

Decomposition

Cs2TiF6 VF2

Computed at

2025-03-01 01:34:40

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: agm030286286).

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 agm030286286
data_agm030286286
_cell_length_a     7.60324
_cell_length_b     7.60324
_cell_length_c     7.60324
_cell_angle_alpha  59.99650
_cell_angle_beta   59.99650
_cell_angle_gamma  59.99650
_cell_volume       310.77480
_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
  Cs1 Cs 0.61922 0.61922 0.61922 1.00000
  Cs2 Cs 0.38078 0.38078 0.38078 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  V1 V 0.00000 0.50000 0.00000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  V3 V 0.00000 0.00000 0.50000 1.00000
  F1 F 0.32548 0.32548 0.93289 1.00000
  F2 F 0.93567 0.93567 0.30283 1.00000
  F3 F 0.93567 0.30283 0.93567 1.00000
  F4 F 0.32548 0.93289 0.32548 1.00000
  F5 F 0.30283 0.93567 0.93567 1.00000
  F6 F 0.93289 0.32548 0.32548 1.00000
  F7 F 0.67452 0.67452 0.06711 1.00000
  F8 F 0.06433 0.06433 0.69717 1.00000
  F9 F 0.06433 0.69717 0.06433 1.00000
  F10 F 0.67452 0.06711 0.67452 1.00000
  F11 F 0.69717 0.06433 0.06433 1.00000
  F12 F 0.06711 0.67452 0.67452 1.00000
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