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HEAS Data Platform · Materials Science Database

MgTi3V5O16

Alexandria ALEX

Alex-ID: agm005247872 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
MgTi3V5O16
Alex-ID
agm005247872
Elements
4
Sites
25
Space group
P1 (#1)
Crystal system
triclinic
Volume
285.98
ų
Cell a
5.9137
Å
Cell b
5.9242
Å
Cell c
9.4184
Å
α angle
89.53
°
β angle
91.12
°
γ angle
119.90
°

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
0.0844
eV/atom
Formation energy
-2.8259
eV/atom
Corrected total energy
-220.8506
eV
Raw total energy
-201.2040
eV

Electronic Structure

Indirect band gap
1.0702
eV
Direct band gap
1.1974
eV
DOS at Fermi level
-0.0079
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB3C5D16_7_spg1

Decomposition

V3O5 TiO2 MgVO3 VO2

Computed at

2023-05-10 10:48:58.173413

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: agm005247872).

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 agm005247872
data_agm005247872
_cell_length_a     5.91365
_cell_length_b     5.92419
_cell_length_c     9.41845
_cell_angle_alpha  89.53485
_cell_angle_beta   91.11915
_cell_angle_gamma  119.90333
_cell_volume       285.97824
_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 0.36222 0.17509 0.55053 1.00000
  Ti1 Ti 0.17906 0.83315 0.81532 1.00000
  Ti2 Ti 0.67756 0.82522 0.77979 1.00000
  Ti3 Ti 0.87524 0.68055 0.29236 1.00000
  V1 V 0.32376 0.65518 0.51379 1.00000
  V2 V 0.14697 0.33096 0.79129 1.00000
  V3 V 0.67469 0.32622 0.01206 1.00000
  V4 V 0.80463 0.14251 0.29688 1.00000
  V5 V 0.34271 0.22289 0.25330 1.00000
  O1 O 0.17226 0.85109 0.40745 1.00000
  O2 O 0.46521 0.94792 0.66313 1.00000
  O3 O 0.34477 0.66501 0.89786 1.00000
  O4 O 0.00881 0.99509 0.68268 1.00000
  O5 O 0.98554 0.99731 0.18758 1.00000
  O6 O 0.65794 0.84022 0.39491 1.00000
  O7 O 0.04186 0.50243 0.67140 1.00000
  O8 O 0.47518 0.50735 0.66088 1.00000
  O9 O 0.83751 0.66182 0.89326 1.00000
  O10 O 0.16572 0.32243 0.40021 1.00000
  O11 O 0.52351 0.49782 0.15035 1.00000
  O12 O 0.95710 0.47713 0.17992 1.00000
  O13 O 0.64069 0.33499 0.39383 1.00000
  O14 O 0.33249 0.16799 0.89331 1.00000
  O15 O 0.51579 0.05727 0.16066 1.00000
  O16 O 0.82194 0.14904 0.89152 1.00000
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