Navigation

HEAS Data Platform · Materials Science Database

CaV2F10

Alexandria ALEX

Alex-ID: agm017973604 · Space group: C2 (#5)

Basic Information

Formula
CaV2F10
Alex-ID
agm017973604
Elements
3
Sites
13
Space group
C2 (#5)
Crystal system
monoclinic
Volume
208.33
ų
Cell a
5.6238
Å
Cell b
5.6238
Å
Cell c
7.6879
Å
α angle
69.34
°
β angle
110.66
°
γ angle
107.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaV2F10
Ca
1.00 · 7.7%
V
2.00 · 15.4%
F
10.00 · 76.9%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-3.3235
eV/atom
Corrected total energy
-77.6501
eV
Raw total energy
-74.2861
eV

Electronic Structure

Indirect band gap
1.7925
eV
Direct band gap
1.8038
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C10_252_spg44

Decomposition

VF4 CaVF6

Computed at

2025-03-18 11:51:27

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: agm017973604).

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 agm017973604
data_agm017973604
_cell_length_a     5.62375
_cell_length_b     5.62375
_cell_length_c     7.68793
_cell_angle_alpha  69.33838
_cell_angle_beta   110.66162
_cell_angle_gamma  107.72018
_cell_volume       208.33034
_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
  Ca1 Ca 0.46541 0.46541 0.50000 1.00000
  V1 V 0.99128 0.00678 0.24502 1.00000
  V2 V 0.00678 0.99128 0.75498 1.00000
  F1 F 0.20021 0.75945 0.36524 1.00000
  F2 F 0.75945 0.20021 0.63476 1.00000
  F3 F 0.78878 0.23451 0.13122 1.00000
  F4 F 0.23451 0.78878 0.86878 1.00000
  F5 F 0.06459 0.06459 0.50000 1.00000
  F6 F 0.94547 0.94547 0.00000 1.00000
  F7 F 0.26713 0.29444 0.75964 1.00000
  F8 F 0.29444 0.26713 0.24036 1.00000
  F9 F 0.73159 0.70973 0.70287 1.00000
  F10 F 0.70973 0.73159 0.29713 1.00000
Get direct link