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MgVGaO4

Alexandria ALEX

Alex-ID: agm066242524 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
MgVGaO4
Alex-ID
agm066242524
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
154.89
ų
Cell a
6.0532
Å
Cell b
6.0532
Å
Cell c
6.0532
Å
α angle
121.04
°
β angle
120.55
°
γ angle
88.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgVGaO4
Mg
2.00 · 14.3%
V
2.00 · 14.3%
Ga
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-2.6074
eV/atom
Corrected total energy
-103.6537
eV
Raw total energy
-94.6714
eV

Electronic Structure

Indirect band gap
1.2582
eV
Direct band gap
1.4017
eV
DOS at Fermi level
-0.0004
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

MgVGaO4

Computed at

2024-12-05 22:48:23

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: agm066242524).

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 agm066242524
data_agm066242524
_cell_length_a     6.05322
_cell_length_b     6.05322
_cell_length_c     6.05322
_cell_angle_alpha  121.04483
_cell_angle_beta   120.55267
_cell_angle_gamma  88.62255
_cell_volume       154.89001
_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 0.12417 0.87417 0.25000 1.00000
  Mg2 Mg 0.87583 0.12583 0.75000 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.00000 1.00000
  O1 O 0.26278 0.28244 0.51966 1.00000
  O2 O 0.26598 0.74230 0.52369 1.00000
  O3 O 0.71861 0.74230 0.97631 1.00000
  O4 O 0.26278 0.74312 0.98034 1.00000
  O5 O 0.73722 0.25688 0.01966 1.00000
  O6 O 0.73402 0.25770 0.47631 1.00000
  O7 O 0.28139 0.25770 0.02369 1.00000
  O8 O 0.73722 0.71756 0.48034 1.00000
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