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HEAS Data Platform · Materials Science Database

Mg6VSiO8

Alexandria ALEX

Alex-ID: agm005229529 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Mg6VSiO8
Alex-ID
agm005229529
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
163.48
ų
Cell a
4.3377
Å
Cell b
4.3377
Å
Cell c
8.6887
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6VSiO8
Mg
6.00 · 37.5%
V
1.00 · 6.3%
Si
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3427
eV/atom
Formation energy
-2.5980
eV/atom
Corrected total energy
-105.3429
eV
Raw total energy
-98.0425
eV

Electronic Structure

Indirect band gap
0.3163
eV
Direct band gap
1.1719
eV
DOS at Fermi level
0.2758
Total magnetisation
2.9919
μB

Additional Information

Prototype ID

ABC6D8_13_spg123

Decomposition

Mg2SiO4 MgO V

Computed at

2023-05-07 10:14:16.455788

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: agm005229529).

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 agm005229529
data_agm005229529
_cell_length_a     4.33771
_cell_length_b     4.33771
_cell_length_c     8.68871
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       163.48440
_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 0.50000 0.50000 0.50000 1.00000
  Mg3 Mg 0.00000 0.50000 0.24867 1.00000
  Mg4 Mg 0.00000 0.50000 0.75133 1.00000
  Mg5 Mg 0.50000 0.00000 0.24867 1.00000
  Mg6 Mg 0.50000 0.00000 0.75133 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.24602 1.00000
  O2 O 0.00000 0.00000 0.75398 1.00000
  O3 O 0.50000 0.50000 0.25032 1.00000
  O4 O 0.50000 0.50000 0.74968 1.00000
  O5 O 0.00000 0.50000 0.00000 1.00000
  O6 O 0.00000 0.50000 0.50000 1.00000
  O7 O 0.50000 0.00000 0.00000 1.00000
  O8 O 0.50000 0.00000 0.50000 1.00000
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