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HEAS Data Platform · Materials Science Database

MgTi3V5O16

Alexandria ALEX

Alex-ID: agm005291273 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
MgTi3V5O16
Alex-ID
agm005291273
Elements
4
Sites
25
Space group
P1 (#1)
Crystal system
triclinic
Volume
284.90
ų
Cell a
5.8930
Å
Cell b
5.9467
Å
Cell c
9.3242
Å
α angle
89.60
°
β angle
91.25
°
γ angle
119.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTi3V5O16
Mg
1.00 · 4.0%
Ti
3.00 · 12.0%
V
5.00 · 20.0%
O
16.00 · 64.0%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-2.8223
eV/atom
Corrected total energy
-220.7624
eV
Raw total energy
-201.1158
eV

Electronic Structure

Indirect band gap
0.8824
eV
Direct band gap
0.9948
eV
DOS at Fermi level
-0.0515
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB3C5D16_7_spg1

Decomposition

V3O5 TiO2 MgVO3 VO2

Computed at

2023-05-10 12:28:10.078643

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: agm005291273).

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 agm005291273
data_agm005291273
_cell_length_a     5.89300
_cell_length_b     5.94670
_cell_length_c     9.32420
_cell_angle_alpha  89.60323
_cell_angle_beta   91.24930
_cell_angle_gamma  119.29444
_cell_volume       284.89956
_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 0.64408 0.83135 0.94991 1.00000
  Ti1 Ti 0.13867 0.32997 0.21148 1.00000
  Ti2 Ti 0.66767 0.79438 0.25488 1.00000
  Ti3 Ti 0.81912 0.15777 0.67871 1.00000
  V1 V 0.30989 0.66849 0.49079 1.00000
  V2 V 0.19528 0.86169 0.19975 1.00000
  V3 V 0.68295 0.34866 0.98499 1.00000
  V4 V 0.84132 0.65616 0.71230 1.00000
  V5 V 0.32787 0.17045 0.71682 1.00000
  O1 O 0.14982 0.33469 0.59684 1.00000
  O2 O 0.47045 0.50552 0.35398 1.00000
  O3 O 0.36254 0.66999 0.10789 1.00000
  O4 O 0.02230 0.00979 0.31729 1.00000
  O5 O 0.97704 0.99382 0.80956 1.00000
  O6 O 0.65366 0.82102 0.59601 1.00000
  O7 O 0.04765 0.53013 0.32600 1.00000
  O8 O 0.48166 0.94421 0.34323 1.00000
  O9 O 0.83713 0.15836 0.09721 1.00000
  O10 O 0.16936 0.81988 0.59730 1.00000
  O11 O 0.53740 0.05367 0.83740 1.00000
  O12 O 0.96346 0.49402 0.82684 1.00000
  O13 O 0.65265 0.33251 0.60032 1.00000
  O14 O 0.34422 0.16250 0.10552 1.00000
  O15 O 0.53542 0.50232 0.84078 1.00000
  O16 O 0.83487 0.68183 0.10277 1.00000
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