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CaVF6

Alexandria ALEX

Alex-ID: agm070170145 · Space group: C2/m (#12)

Basic Information

Formula
CaVF6
Alex-ID
agm070170145
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.22
ų
Cell a
5.0328
Å
Cell b
5.0328
Å
Cell c
5.2181
Å
α angle
83.58
°
β angle
96.42
°
γ angle
65.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaVF6
Ca
1.00 · 12.5%
V
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-3.4894
eV/atom
Corrected total energy
-47.5591
eV
Raw total energy
-45.8771
eV

Electronic Structure

Indirect band gap
2.0101
eV
Direct band gap
2.0761
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC6_5_spg149

Decomposition

CaVF6

Computed at

2025-03-15 04:35:23

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: agm070170145).

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 agm070170145
data_agm070170145
_cell_length_a     5.03285
_cell_length_b     5.03285
_cell_length_c     5.21811
_cell_angle_alpha  83.57752
_cell_angle_beta   96.42248
_cell_angle_gamma  65.05375
_cell_volume       117.21924
_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 0.00000 0.00000 0.50000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  F1 F 0.74228 0.25772 0.79680 1.00000
  F2 F 0.84151 0.45778 0.23120 1.00000
  F3 F 0.25772 0.74228 0.20320 1.00000
  F4 F 0.45778 0.84151 0.76880 1.00000
  F5 F 0.15849 0.54222 0.76880 1.00000
  F6 F 0.54222 0.15849 0.23120 1.00000
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