MgV8(OF)8

Alexandria ALEX

Alex-ID: agm005290138 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

MgV8(OF)8

Alex-ID

agm005290138

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

295.05

Å³

Cell a

4.9215

Cell b

5.6399

Cell c

10.6746

α angle

84.83

β angle

89.83

γ angle

89.17

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgV8(OF)8

1.00 · 4.0%

8.00 · 32.0%

Energy & Stability

Energy above hull

0.1544

eV/atom

Formation energy

-2.6982

eV/atom

Corrected total energy

-193.0289

Raw total energy

-173.9546

Electronic Structure

Indirect band gap

0.5075

Direct band gap

0.5686

DOS at Fermi level

-0.2321

Total magnetisation

18.0000

μB

Additional Information

Prototype ID

AB8C8D8_4_spg1

Decomposition

VOF VF2 V2O3 MgF2

Computed at

2023-05-10 13:21:02.047884

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: agm005290138).

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 agm005290138
data_agm005290138
_cell_length_a     4.92149
_cell_length_b     5.63992
_cell_length_c     10.67456
_cell_angle_alpha  84.82671
_cell_angle_beta   89.82571
_cell_angle_gamma  89.16782
_cell_volume       295.05359
_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 0.50849 0.12894 0.14328 1.00000
  V1 V 0.52450 0.26701 0.73328 1.00000
  V2 V 0.48632 0.54740 0.99792 1.00000
  V3 V 0.47144 0.69093 0.29022 1.00000
  V4 V 0.50832 0.98766 0.49111 1.00000
  V5 V 0.02176 0.75720 0.75810 1.00000
  V6 V 0.98969 0.24674 0.24720 1.00000
  V7 V 0.01360 0.47789 0.52365 1.00000
  V8 V 0.98245 0.03325 0.97537 1.00000
  O1 O 0.19325 0.47441 0.69286 1.00000
  O2 O 0.20059 0.75283 0.92933 1.00000
  O3 O 0.34437 0.45362 0.17162 1.00000
  O4 O 0.28457 0.69269 0.44436 1.00000
  O5 O 0.68974 0.27675 0.57374 1.00000
  O6 O 0.65334 0.00602 0.30613 1.00000
  O7 O 0.80943 0.29868 0.05920 1.00000
  O8 O 0.81070 0.03774 0.81623 1.00000
  F1 F 0.17597 0.20367 0.42871 1.00000
  F2 F 0.17280 0.95250 0.16290 1.00000
  F3 F 0.33148 0.23644 0.93243 1.00000
  F4 F 0.31175 0.97601 0.67590 1.00000
  F5 F 0.67143 0.83011 0.06842 1.00000
  F6 F 0.69618 0.55042 0.82443 1.00000
  F7 F 0.81738 0.51698 0.34302 1.00000
  F8 F 0.81657 0.77076 0.58561 1.00000

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