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MgV3O8

Alexandria ALEX

Alex-ID: agm005995178 · Space group: Cm (#8)

Basic Information

Formula
MgV3O8
Alex-ID
agm005995178
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
143.65
ų
Cell a
3.7676
Å
Cell b
6.4751
Å
Cell c
6.4228
Å
α angle
105.73
°
β angle
107.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgV3O8
Mg
1.00 · 8.3%
V
3.00 · 25.0%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
-2.4774
eV/atom
Corrected total energy
-98.3443
eV
Raw total energy
-87.6800
eV

Electronic Structure

Indirect band gap
1.0285
eV
Direct band gap
1.0949
eV
DOS at Fermi level
-0.0125
Total magnetisation
0.9994
μB

Additional Information

Prototype ID

AB3C8_0_spg8

Decomposition

V4O9 Mg2V2O7

Computed at

2023-09-08 15:42:29.925662

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: agm005995178).

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 agm005995178
data_agm005995178
_cell_length_a     3.76764
_cell_length_b     6.47507
_cell_length_c     6.42277
_cell_angle_alpha  105.72548
_cell_angle_beta   107.05581
_cell_angle_gamma  90.00000
_cell_volume       143.65131
_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 0.29550 0.69142 0.59099 1.00000
  V1 V 0.40166 0.27632 0.80331 1.00000
  V2 V 0.70600 0.29555 0.41200 1.00000
  V3 V 0.59859 0.71201 0.19719 1.00000
  O1 O 0.45288 0.64349 0.90577 1.00000
  O2 O 0.36901 0.01114 0.73802 1.00000
  O3 O 0.86880 0.30954 0.73760 1.00000
  O4 O 0.24613 0.33609 0.49226 1.00000
  O5 O 0.74353 0.62187 0.48706 1.00000
  O6 O 0.12087 0.70851 0.24175 1.00000
  O7 O 0.55225 0.35602 0.10450 1.00000
  O8 O 0.64306 0.00771 0.28613 1.00000
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