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HEAS Data Platform · Materials Science Database

MgTi3V5O16

Alexandria ALEX

Alex-ID: agm005287267 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
MgTi3V5O16
Alex-ID
agm005287267
Elements
4
Sites
25
Space group
P1 (#1)
Crystal system
triclinic
Volume
286.28
ų
Cell a
5.8916
Å
Cell b
5.9165
Å
Cell c
9.4294
Å
α angle
88.92
°
β angle
89.02
°
γ angle
60.60
°

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
-2.8224
eV/atom
Corrected total energy
-220.7640
eV
Raw total energy
-201.1174
eV

Electronic Structure

Indirect band gap
0.9548
eV
Direct band gap
1.0576
eV
DOS at Fermi level
-0.0334
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB3C5D16_7_spg1

Decomposition

V3O5 TiO2 MgVO3 VO2

Computed at

2023-05-10 11:06:12.863017

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: agm005287267).

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 agm005287267
data_agm005287267
_cell_length_a     5.89158
_cell_length_b     5.91647
_cell_length_c     9.42937
_cell_angle_alpha  88.91534
_cell_angle_beta   89.01508
_cell_angle_gamma  60.59764
_cell_volume       286.28346
_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 0.81429 0.82518 0.05158 1.00000
  Ti1 Ti 0.81106 0.32572 0.79782 1.00000
  Ti2 Ti 0.34287 0.87367 0.79015 1.00000
  Ti3 Ti 0.15799 0.17229 0.26901 1.00000
  V1 V 0.66180 0.66241 0.51274 1.00000
  V2 V 0.88707 0.78495 0.75592 1.00000
  V3 V 0.33376 0.35107 0.01471 1.00000
  V4 V 0.17036 0.66754 0.30737 1.00000
  V5 V 0.65604 0.17805 0.30600 1.00000
  O1 O 0.81674 0.32962 0.39304 1.00000
  O2 O 0.53547 0.52002 0.67602 1.00000
  O3 O 0.69586 0.67074 0.89444 1.00000
  O4 O 0.01756 0.01334 0.68732 1.00000
  O5 O 0.98090 0.98982 0.18570 1.00000
  O6 O 0.31536 0.82967 0.39492 1.00000
  O7 O 0.98173 0.51536 0.65205 1.00000
  O8 O 0.54183 0.95150 0.65903 1.00000
  O9 O 0.17826 0.17718 0.89591 1.00000
  O10 O 0.81387 0.82978 0.39247 1.00000
  O11 O 0.47559 0.03787 0.16082 1.00000
  O12 O 0.02433 0.48899 0.16145 1.00000
  O13 O 0.30793 0.31918 0.39352 1.00000
  O14 O 0.68480 0.14975 0.90785 1.00000
  O15 O 0.46366 0.47531 0.17475 1.00000
  O16 O 0.16441 0.68375 0.89970 1.00000
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