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HEAS Data Platform · Materials Science Database

Mg2V3O9

Alexandria ALEX

Alex-ID: agm005636799 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
Mg2V3O9
Alex-ID
agm005636799
Elements
3
Sites
28
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
397.98
ų
Cell a
6.5327
Å
Cell b
6.5327
Å
Cell c
10.7684
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2V3O9
Mg
4.00 · 14.3%
V
6.00 · 21.4%
O
18.00 · 64.3%

Energy & Stability

Energy above hull
0.2374
eV/atom
Formation energy
-2.4063
eV/atom
Corrected total energy
-217.7139
eV
Raw total energy
-194.9807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3132
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

A2B3C9_208_spg193

Decomposition

VO2 Mg2V2O7

Computed at

2023-06-14 09:06:19.363411

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: agm005636799).

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 agm005636799
data_agm005636799
_cell_length_a     6.53269
_cell_length_b     6.53269
_cell_length_c     10.76839
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       397.98397
_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 0.66667 0.33333 0.49637 1.00000
  Mg2 Mg 0.66667 0.33333 0.00363 1.00000
  Mg3 Mg 0.33333 0.66667 0.99637 1.00000
  Mg4 Mg 0.33333 0.66667 0.50363 1.00000
  V1 V 0.71080 0.70258 0.25000 1.00000
  V2 V 0.29742 0.00823 0.25000 1.00000
  V3 V 0.99177 0.28920 0.25000 1.00000
  V4 V 0.00823 0.71080 0.75000 1.00000
  V5 V 0.70258 0.99177 0.75000 1.00000
  V6 V 0.28920 0.29742 0.75000 1.00000
  O1 O 0.76139 0.75410 0.75000 1.00000
  O2 O 0.58596 0.57470 0.39188 1.00000
  O3 O 0.58596 0.57470 0.10812 1.00000
  O4 O 0.24590 0.00729 0.75000 1.00000
  O5 O 0.98873 0.41404 0.10812 1.00000
  O6 O 0.98873 0.41404 0.39188 1.00000
  O7 O 0.42530 0.01127 0.10812 1.00000
  O8 O 0.42530 0.01127 0.39188 1.00000
  O9 O 0.00729 0.76139 0.25000 1.00000
  O10 O 0.99271 0.23861 0.75000 1.00000
  O11 O 0.57470 0.98873 0.89188 1.00000
  O12 O 0.57470 0.98873 0.60812 1.00000
  O13 O 0.01127 0.58596 0.60812 1.00000
  O14 O 0.01127 0.58596 0.89188 1.00000
  O15 O 0.75410 0.99271 0.25000 1.00000
  O16 O 0.41404 0.42530 0.60812 1.00000
  O17 O 0.41404 0.42530 0.89188 1.00000
  O18 O 0.23861 0.24590 0.25000 1.00000
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