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MnVGaO4

Alexandria ALEX

Alex-ID: agm065572033 · Space group: Imma (#74)

Basic Information

Formula
MnVGaO4
Alex-ID
agm065572033
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
161.45
ų
Cell a
6.1456
Å
Cell b
6.1456
Å
Cell c
6.1456
Å
α angle
121.32
°
β angle
120.77
°
γ angle
88.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnVGaO4
Mn
2.00 · 14.3%
V
2.00 · 14.3%
Ga
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-2.3108
eV/atom
Corrected total energy
-114.6523
eV
Raw total energy
-102.3082
eV

Electronic Structure

Indirect band gap
1.3370
eV
Direct band gap
1.4459
eV
DOS at Fermi level
-0.0002
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

Mn(GaO2)2 MnV2O4

Computed at

2025-03-02 12:29:33

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: agm065572033).

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 agm065572033
data_agm065572033
_cell_length_a     6.14561
_cell_length_b     6.14561
_cell_length_c     6.14561
_cell_angle_alpha  121.31623
_cell_angle_beta   120.76991
_cell_angle_gamma  88.20332
_cell_volume       161.44821
_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
  Mn1 Mn 0.12400 0.87400 0.25000 1.00000
  Mn2 Mn 0.87600 0.12600 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 0.26739 0.29200 0.52461 1.00000
  O2 O 0.26754 0.73873 0.52881 1.00000
  O3 O 0.70993 0.73873 0.97119 1.00000
  O4 O 0.26739 0.74277 0.97539 1.00000
  O5 O 0.73261 0.25723 0.02461 1.00000
  O6 O 0.73246 0.26127 0.47119 1.00000
  O7 O 0.29007 0.26127 0.02881 1.00000
  O8 O 0.73261 0.70800 0.47539 1.00000
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