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Cs6VF12

Alexandria ALEX

Alex-ID: agm006113967 · Space group: R-3 (#148)

Basic Information

Formula
Cs6VF12
Alex-ID
agm006113967
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
555.02
ų
Cell a
8.3714
Å
Cell b
8.3714
Å
Cell c
8.3714
Å
α angle
100.19
°
β angle
100.19
°
γ angle
100.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6VF12
Cs
6.00 · 31.6%
V
1.00 · 5.3%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-2.8348
eV/atom
Corrected total energy
-85.1647
eV
Raw total energy
-83.4827
eV

Electronic Structure

Indirect band gap
0.0301
eV
Direct band gap
0.0301
eV
DOS at Fermi level
8.7870
Total magnetisation
1.0745
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

CsF3 CsVF6 CsF

Computed at

2023-09-03 14:43:37.774572

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: agm006113967).

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 agm006113967
data_agm006113967
_cell_length_a     8.37140
_cell_length_b     8.37140
_cell_length_c     8.37139
_cell_angle_alpha  100.19012
_cell_angle_beta   100.19010
_cell_angle_gamma  100.19012
_cell_volume       555.02426
_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 0.14480 0.32494 0.58299 1.00000
  Cs2 Cs 0.67506 0.41701 0.85520 1.00000
  Cs3 Cs 0.41701 0.85520 0.67506 1.00000
  Cs4 Cs 0.85520 0.67506 0.41701 1.00000
  Cs5 Cs 0.32494 0.58299 0.14480 1.00000
  Cs6 Cs 0.58299 0.14480 0.32494 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  F1 F 0.41531 0.17060 0.60455 1.00000
  F2 F 0.17060 0.60455 0.41531 1.00000
  F3 F 0.60455 0.41531 0.17060 1.00000
  F4 F 0.58469 0.82940 0.39545 1.00000
  F5 F 0.82940 0.39545 0.58469 1.00000
  F6 F 0.39545 0.58469 0.82940 1.00000
  F7 F 0.01610 0.92790 0.78617 1.00000
  F8 F 0.21383 0.98390 0.07210 1.00000
  F9 F 0.07210 0.21383 0.98390 1.00000
  F10 F 0.98390 0.07210 0.21383 1.00000
  F11 F 0.78617 0.01610 0.92790 1.00000
  F12 F 0.92790 0.78617 0.01610 1.00000
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