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MgV4O8

Alexandria ALEX

Alex-ID: agm005276908 · Space group: R-3m (#166)

Basic Information

Formula
MgV4O8
Alex-ID
agm005276908
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
152.04
ų
Cell a
6.0700
Å
Cell b
6.0700
Å
Cell c
6.0700
Å
α angle
58.31
°
β angle
58.31
°
γ angle
58.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgV4O8
Mg
1.00 · 7.7%
V
4.00 · 30.8%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1388
eV/atom
Formation energy
-2.4651
eV/atom
Corrected total energy
-109.7806
eV
Raw total energy
-97.4342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8429
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB4C8_0_spg166

Decomposition

MgVO3 V3O5

Computed at

2023-05-06 14:07:59.969362

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: agm005276908).

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 agm005276908
data_agm005276908
_cell_length_a     6.07005
_cell_length_b     6.07005
_cell_length_c     6.07005
_cell_angle_alpha  58.31268
_cell_angle_beta   58.31268
_cell_angle_gamma  58.31268
_cell_volume       152.03634
_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 0.50000 0.50000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  V3 V 0.00000 0.50000 0.50000 1.00000
  V4 V 0.00000 0.00000 0.00000 1.00000
  O1 O 0.75521 0.75521 0.27341 1.00000
  O2 O 0.72659 0.24479 0.24479 1.00000
  O3 O 0.24479 0.24479 0.72659 1.00000
  O4 O 0.24479 0.72659 0.24479 1.00000
  O5 O 0.26742 0.26742 0.26742 1.00000
  O6 O 0.73258 0.73258 0.73258 1.00000
  O7 O 0.75521 0.27341 0.75521 1.00000
  O8 O 0.27341 0.75521 0.75521 1.00000
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