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Cs2V3BiF12

Alexandria ALEX

Alex-ID: agm030632857 · Space group: R-3m (#166)

Basic Information

Formula
Cs2V3BiF12
Alex-ID
agm030632857
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
336.40
ų
Cell a
7.7458
Å
Cell b
7.7458
Å
Cell c
7.8675
Å
α angle
60.54
°
β angle
119.46
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2V3BiF12
Cs
2.00 · 11.1%
V
3.00 · 16.7%
Bi
1.00 · 5.6%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
-3.0449
eV/atom
Corrected total energy
-104.8052
eV
Raw total energy
-99.7592
eV

Electronic Structure

Indirect band gap
0.1598
eV
Direct band gap
0.1598
eV
DOS at Fermi level
3.8019
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

CsVF4 CsBi2F7 CsV2F6 Bi

Computed at

2024-12-10 19:23:27

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: agm030632857).

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 agm030632857
data_agm030632857
_cell_length_a     7.74581
_cell_length_b     7.74581
_cell_length_c     7.86752
_cell_angle_alpha  60.53501
_cell_angle_beta   119.46499
_cell_angle_gamma  120.01855
_cell_volume       336.40266
_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 0.38551 0.61449 0.16035 1.00000
  Cs2 Cs 0.61449 0.38551 0.83965 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  V3 V 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  F1 F 0.69369 0.30631 0.46209 1.00000
  F2 F 0.08748 0.91252 0.82188 1.00000
  F3 F 0.08642 0.35299 0.82165 1.00000
  F4 F 0.69324 0.92365 0.46334 1.00000
  F5 F 0.64701 0.91358 0.82165 1.00000
  F6 F 0.07635 0.30676 0.46334 1.00000
  F7 F 0.30631 0.69369 0.53791 1.00000
  F8 F 0.91252 0.08748 0.17812 1.00000
  F9 F 0.91358 0.64701 0.17835 1.00000
  F10 F 0.30676 0.07635 0.53666 1.00000
  F11 F 0.35299 0.08642 0.17835 1.00000
  F12 F 0.92365 0.69324 0.53666 1.00000
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