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Mg3V4O8

Alexandria ALEX

Alex-ID: agm005698596 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Mg3V4O8
Alex-ID
agm005698596
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.39
ų
Cell a
6.1103
Å
Cell b
6.0729
Å
Cell c
6.0729
Å
α angle
89.69
°
β angle
120.08
°
γ angle
120.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3V4O8
Mg
3.00 · 20.0%
V
4.00 · 26.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-2.5429
eV/atom
Corrected total energy
-119.0673
eV
Raw total energy
-106.7210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0274
eV
DOS at Fermi level
1.4619
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

MgV2O4 V MgO

Computed at

2023-06-29 18:32:04.037268

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: agm005698596).

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 agm005698596
data_agm005698596
_cell_length_a     6.11028
_cell_length_b     6.07294
_cell_length_c     6.07294
_cell_angle_alpha  89.69182
_cell_angle_beta   120.08007
_cell_angle_gamma  120.08006
_cell_volume       159.38739
_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 0.00000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.50000 0.00000 1.00000
  V3 V 0.00000 0.00000 0.00000 1.00000
  V4 V 0.00000 0.00000 0.50000 1.00000
  O1 O 0.47943 0.24093 0.24093 1.00000
  O2 O 1.00000 0.76495 0.23505 1.00000
  O3 O 0.99198 0.23131 0.23131 1.00000
  O4 O 0.50000 0.75117 0.24883 1.00000
  O5 O 0.50000 0.24883 0.75117 1.00000
  O6 O 0.00802 0.76869 0.76869 1.00000
  O7 O 0.00000 0.23505 0.76495 1.00000
  O8 O 0.52057 0.75907 0.75907 1.00000
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