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CsVF3

Alexandria ALEX

Alex-ID: agm005756593 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
CsVF3
Alex-ID
agm005756593
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
179.93
ų
Cell a
3.4510
Å
Cell b
7.6541
Å
Cell c
7.6541
Å
α angle
106.28
°
β angle
77.01
°
γ angle
77.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsVF3
Cs
2.00 · 20.0%
V
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0951
eV/atom
Formation energy
-2.9169
eV/atom
Corrected total energy
-57.6426
eV
Raw total energy
-54.2786
eV

Electronic Structure

Indirect band gap
2.2406
eV
Direct band gap
2.2406
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC3_7730_spg71

Decomposition

CsV2F6 Cs2VF5 V

Computed at

2023-07-07 15:26:54.820819

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: agm005756593).

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 agm005756593
data_agm005756593
_cell_length_a     3.45100
_cell_length_b     7.65408
_cell_length_c     7.65408
_cell_angle_alpha  106.28450
_cell_angle_beta   77.01356
_cell_angle_gamma  77.01356
_cell_volume       179.93154
_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 0.50000 0.75668 0.24332 1.00000
  Cs2 Cs 0.50000 0.24332 0.75668 1.00000
  V1 V 0.25198 0.24850 0.24850 1.00000
  V2 V 0.74802 0.75150 0.75150 1.00000
  F1 F 0.50000 0.00000 0.00000 1.00000
  F2 F 0.76071 0.13067 0.34897 1.00000
  F3 F 0.23929 0.86933 0.65103 1.00000
  F4 F 0.23929 0.65103 0.86933 1.00000
  F5 F 0.00000 0.50000 0.50000 1.00000
  F6 F 0.76071 0.34897 0.13067 1.00000
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