Navigation

HEAS Data Platform · Materials Science Database

MgTi3V5O16

Alexandria ALEX

Alex-ID: agm005243229 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
MgTi3V5O16
Alex-ID
agm005243229
Elements
4
Sites
25
Space group
P1 (#1)
Crystal system
triclinic
Volume
283.14
ų
Cell a
5.8926
Å
Cell b
5.9120
Å
Cell c
9.2769
Å
α angle
87.81
°
β angle
87.45
°
γ angle
61.30
°

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
0.0873
eV/atom
Formation energy
-2.8230
eV/atom
Corrected total energy
-220.7785
eV
Raw total energy
-201.1318
eV

Electronic Structure

Indirect band gap
0.6723
eV
Direct band gap
0.9452
eV
DOS at Fermi level
-0.1633
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB3C5D16_7_spg1

Decomposition

V3O5 TiO2 MgVO3 VO2

Computed at

2023-05-10 11:38:58.760655

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: agm005243229).

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 agm005243229
data_agm005243229
_cell_length_a     5.89260
_cell_length_b     5.91200
_cell_length_c     9.27693
_cell_angle_alpha  87.80746
_cell_angle_beta   87.44780
_cell_angle_gamma  61.29824
_cell_volume       283.13801
_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 0.81314 0.81414 0.55490 1.00000
  Ti1 Ti 0.20494 0.64737 0.78684 1.00000
  Ti2 Ti 0.66117 0.14698 0.81337 1.00000
  Ti3 Ti 0.83762 0.84000 0.24190 1.00000
  V1 V 0.34038 0.33725 0.51443 1.00000
  V2 V 0.15476 0.16480 0.79016 1.00000
  V3 V 0.64974 0.65013 0.01311 1.00000
  V4 V 0.84439 0.33606 0.29834 1.00000
  V5 V 0.33182 0.84544 0.29942 1.00000
  O1 O 0.15648 0.69180 0.39602 1.00000
  O2 O 0.48397 0.47821 0.66319 1.00000
  O3 O 0.32407 0.33386 0.90052 1.00000
  O4 O 0.98127 0.97814 0.68716 1.00000
  O5 O 0.01653 0.01971 0.18137 1.00000
  O6 O 0.68314 0.16393 0.39635 1.00000
  O7 O 0.04204 0.48338 0.65785 1.00000
  O8 O 0.48845 0.03929 0.66560 1.00000
  O9 O 0.81362 0.81841 0.91081 1.00000
  O10 O 0.17419 0.18070 0.39231 1.00000
  O11 O 0.51953 0.96144 0.15793 1.00000
  O12 O 0.95968 0.52130 0.15685 1.00000
  O13 O 0.68024 0.68516 0.39457 1.00000
  O14 O 0.33584 0.82041 0.89883 1.00000
  O15 O 0.52716 0.53067 0.16997 1.00000
  O16 O 0.80899 0.33453 0.89959 1.00000
Get direct link