CaV8(OF)8

Alexandria ALEX

Alex-ID: agm005228422 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

CaV8(OF)8

Alex-ID

agm005228422

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

304.16

Å³

Cell a

4.9526

Cell b

5.7504

Cell c

10.7648

α angle

95.56

β angle

91.81

γ angle

94.01

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaV8(OF)8

1.00 · 4.0%

8.00 · 32.0%

Energy & Stability

Energy above hull

0.2362

eV/atom

Formation energy

-2.6640

eV/atom

Corrected total energy

-192.5819

Raw total energy

-173.5076

Electronic Structure

Indirect band gap

0.7673

Direct band gap

0.8224

DOS at Fermi level

-0.1638

Total magnetisation

18.0000

μB

Additional Information

Prototype ID

AB8C8D8_5_spg1

Decomposition

CaVF5 VF2 V2O3 CaF2

Computed at

2023-05-10 14:41:53.953158

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: agm005228422).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005228422
data_agm005228422
_cell_length_a     4.95261
_cell_length_b     5.75040
_cell_length_c     10.76478
_cell_angle_alpha  95.56486
_cell_angle_beta   91.80503
_cell_angle_gamma  94.00532
_cell_volume       304.15917
_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 0.99698 0.34544 0.10941 1.00000
  V1 V 0.49017 0.74618 0.72854 1.00000
  V2 V 0.51006 0.48628 0.98587 1.00000
  V3 V 0.51741 0.26927 0.27821 1.00000
  V4 V 0.49086 0.01262 0.50747 1.00000
  V5 V 0.98774 0.26011 0.75502 1.00000
  V6 V 0.00347 0.78696 0.25756 1.00000
  V7 V 0.99323 0.51448 0.50293 1.00000
  V8 V 0.05949 0.92320 0.96624 1.00000
  O1 O 0.84427 0.25481 0.91714 1.00000
  O2 O 0.67077 0.53284 0.19255 1.00000
  O3 O 0.69112 0.29330 0.44080 1.00000
  O4 O 0.69625 0.02296 0.66730 1.00000
  O5 O 0.29076 0.73185 0.56020 1.00000
  O6 O 0.28623 0.00941 0.33372 1.00000
  O7 O 0.30013 0.49360 0.80937 1.00000
  O8 O 0.15795 0.70894 0.09289 1.00000
  F1 F 0.80080 0.78603 0.42683 1.00000
  F2 F 0.80162 0.53687 0.67329 1.00000
  F3 F 0.79025 0.04983 0.20162 1.00000
  F4 F 0.68911 0.77171 0.90699 1.00000
  F5 F 0.37135 0.17035 0.06804 1.00000
  F6 F 0.17536 0.48558 0.32485 1.00000
  F7 F 0.21797 0.98150 0.79778 1.00000
  F8 F 0.18052 0.24255 0.57666 1.00000

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