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CsVF6

Alexandria ALEX

Alex-ID: agm002270366 · Space group: R-3m (#166)

Basic Information

Formula
CsVF6
Alex-ID
agm002270366
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
222.21
ų
Cell a
6.9087
Å
Cell b
6.8892
Å
Cell c
6.8903
Å
α angle
58.10
°
β angle
58.22
°
γ angle
58.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsVF6
Cs
1.00 · 12.5%
F
6.00 · 75.0%
V
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-3.0313
eV/atom
Corrected total energy
-42.7487
eV
Raw total energy
-41.0667
eV

Electronic Structure

Indirect band gap
3.4257
eV
Direct band gap
3.4270
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1_spg225

Decomposition

CsVF6

Computed at

2018-09-24 21:59:38

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: agm002270366).

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 agm002270366
data_agm002270366
_cell_length_a     6.90870
_cell_length_b     6.88922
_cell_length_c     6.89034
_cell_angle_alpha  58.09954
_cell_angle_beta   58.22084
_cell_angle_gamma  58.21514
_cell_volume       222.21482
_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 0.00000 0.00000 0.00000 1.00000
  F1 F 0.30626 0.68895 0.68887 1.00000
  F2 F 0.68835 0.68959 0.30584 1.00000
  F3 F 0.68842 0.30587 0.68952 1.00000
  F4 F 0.69374 0.31105 0.31113 1.00000
  F5 F 0.31158 0.69413 0.31048 1.00000
  F6 F 0.31165 0.31041 0.69416 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
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