Navigation

HEAS Data Platform · Materials Science Database

MgV2O5

Alexandria ALEX

Alex-ID: agm005288523 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
MgV2O5
Alex-ID
agm005288523
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
195.44
ų
Cell a
3.4244
Å
Cell b
4.8972
Å
Cell c
11.6545
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgV2O5
Mg
2.00 · 12.5%
V
4.00 · 25.0%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
-2.5547
eV/atom
Corrected total energy
-130.1209
eV
Raw total energy
-116.3700
eV

Electronic Structure

Indirect band gap
2.1068
eV
Direct band gap
2.1558
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C5_18_spg59

Decomposition

VO2 MgVO3

Computed at

2023-05-07 09:37:51.024236

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: agm005288523).

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 agm005288523
data_agm005288523
_cell_length_a     3.42435
_cell_length_b     4.89717
_cell_length_c     11.65448
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.44141
_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 0.32251 0.00000 1.00000
  Mg2 Mg 0.00000 0.67749 0.50000 1.00000
  V1 V 0.00000 0.89308 0.84944 1.00000
  V2 V 0.50000 0.10692 0.65056 1.00000
  V3 V 0.50000 0.10692 0.34944 1.00000
  V4 V 0.00000 0.89308 0.15056 1.00000
  O1 O 0.50000 0.92818 0.50000 1.00000
  O2 O 0.00000 0.07182 0.00000 1.00000
  O3 O 0.50000 0.07064 0.82474 1.00000
  O4 O 0.00000 0.92936 0.67526 1.00000
  O5 O 0.50000 0.07064 0.17526 1.00000
  O6 O 0.00000 0.92936 0.32474 1.00000
  O7 O 0.00000 0.55965 0.11438 1.00000
  O8 O 0.50000 0.44035 0.38562 1.00000
  O9 O 0.50000 0.44035 0.61438 1.00000
  O10 O 0.00000 0.55965 0.88562 1.00000
Get direct link