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MgV8(OF)8

Alexandria ALEX

Alex-ID: agm005246982 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
MgV8(OF)8
Alex-ID
agm005246982
Elements
4
Sites
25
Space group
P-1 (#2)
Crystal system
triclinic
Volume
295.75
ų
Cell a
4.9492
Å
Cell b
5.7366
Å
Cell c
10.5050
Å
α angle
84.90
°
β angle
89.29
°
γ angle
84.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgV8(OF)8
Mg
1.00 · 4.0%
V
8.00 · 32.0%
O
8.00 · 32.0%
F
8.00 · 32.0%

Energy & Stability

Energy above hull
0.2230
eV/atom
Formation energy
-2.6297
eV/atom
Corrected total energy
-191.3157
eV
Raw total energy
-172.2414
eV

Electronic Structure

Indirect band gap
0.4279
eV
Direct band gap
0.4866
eV
DOS at Fermi level
0.1478
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

AB8C8D8_8_spg2

Decomposition

VOF VF2 V2O3 MgF2

Computed at

2023-05-10 12:41:47.459355

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: agm005246982).

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 agm005246982
data_agm005246982
_cell_length_a     4.94918
_cell_length_b     5.73661
_cell_length_c     10.50505
_cell_angle_alpha  84.89956
_cell_angle_beta   89.28637
_cell_angle_gamma  84.59791
_cell_volume       295.75112
_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
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  V1 V 0.51420 0.72008 0.27353 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  V3 V 0.48580 0.27992 0.72647 1.00000
  V4 V 0.50000 0.00000 0.50000 1.00000
  V5 V 0.02906 0.24972 0.23778 1.00000
  V6 V 0.97094 0.75028 0.76222 1.00000
  V7 V 0.00000 0.50000 0.50000 1.00000
  V8 V 0.00000 0.00000 0.00000 1.00000
  O1 O 0.23401 0.23849 0.07575 1.00000
  O2 O 0.28169 0.51844 0.82094 1.00000
  O3 O 0.28996 0.27810 0.56467 1.00000
  O4 O 0.30647 0.00586 0.33050 1.00000
  O5 O 0.71004 0.72190 0.43533 1.00000
  O6 O 0.69353 0.99414 0.66950 1.00000
  O7 O 0.71831 0.48156 0.17906 1.00000
  O8 O 0.76599 0.76151 0.92425 1.00000
  F1 F 0.18415 0.76796 0.58126 1.00000
  F2 F 0.20908 0.51265 0.32640 1.00000
  F3 F 0.23854 0.01538 0.83541 1.00000
  F4 F 0.28611 0.76237 0.09496 1.00000
  F5 F 0.71389 0.23763 0.90504 1.00000
  F6 F 0.79092 0.48735 0.67360 1.00000
  F7 F 0.76146 0.98462 0.16459 1.00000
  F8 F 0.81585 0.23204 0.41874 1.00000
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