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MgV2O4

Alexandria ALEX

Alex-ID: agm005241109 · Space group: Imma (#74)

Basic Information

Formula
MgV2O4
Alex-ID
agm005241109
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
153.87
ų
Cell a
5.9977
Å
Cell b
5.9977
Å
Cell c
5.9977
Å
α angle
119.61
°
β angle
119.22
°
γ angle
91.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgV2O4
Mg
2.00 · 14.3%
V
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
-2.5706
eV/atom
Corrected total energy
-115.3172
eV
Raw total energy
-102.9709
eV

Electronic Structure

Indirect band gap
0.9866
eV
Direct band gap
0.9948
eV
DOS at Fermi level
-0.0115
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C4_54_spg74

Decomposition

MgV2O4

Computed at

2022-12-12 10:33:26.551692

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: agm005241109).

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 agm005241109
data_agm005241109
_cell_length_a     5.99765
_cell_length_b     5.99765
_cell_length_c     5.99765
_cell_angle_alpha  119.61174
_cell_angle_beta   119.22115
_cell_angle_gamma  91.01408
_cell_volume       153.87310
_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 0.00000 0.50000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  V3 V 0.00000 0.50000 0.00000 1.00000
  V4 V 0.00000 0.00000 0.00000 1.00000
  O1 O 0.21466 0.24464 0.97002 1.00000
  O2 O 0.75528 0.76015 0.50487 1.00000
  O3 O 0.77462 0.24464 0.52998 1.00000
  O4 O 0.24472 0.74958 0.00487 1.00000
  O5 O 0.22538 0.75536 0.47002 1.00000
  O6 O 0.24472 0.23985 0.49513 1.00000
  O7 O 0.75528 0.25042 0.99513 1.00000
  O8 O 0.78534 0.75536 0.02998 1.00000
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