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Ti3Nb2O8

Alexandria ALEX

Alex-ID: agm005644840 · Space group: C2/m (#12)

Basic Information

Formula
Ti3Nb2O8
Alex-ID
agm005644840
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.88
ų
Cell a
5.1327
Å
Cell b
5.7463
Å
Cell c
5.7463
Å
α angle
60.86
°
β angle
92.18
°
γ angle
92.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Nb2O8
Ti
3.00 · 23.1%
Nb
2.00 · 15.4%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1559
eV/atom
Formation energy
-2.9985
eV/atom
Corrected total energy
-122.4706
eV
Raw total energy
-116.8523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
8.1441
Total magnetisation
0.6332
μB

Additional Information

Prototype ID

A2B3C8_274_spg12

Decomposition

Ti3O5 TiO2 TiNb3O6

Computed at

2023-06-16 04:02:31.473551

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: agm005644840).

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 agm005644840
data_agm005644840
_cell_length_a     5.13270
_cell_length_b     5.74626
_cell_length_c     5.74626
_cell_angle_alpha  60.85722
_cell_angle_beta   92.17925
_cell_angle_gamma  92.17925
_cell_volume       147.88064
_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
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 1.00000 0.74792 0.25208 1.00000
  Ti3 Ti 0.00000 0.25208 0.74792 1.00000
  Nb1 Nb 0.49454 0.73364 0.73364 1.00000
  Nb2 Nb 0.50546 0.26636 0.26636 1.00000
  O1 O 0.82094 0.39347 0.39347 1.00000
  O2 O 0.17906 0.60653 0.60653 1.00000
  O3 O 0.82418 0.88573 0.88573 1.00000
  O4 O 0.17582 0.11427 0.11427 1.00000
  O5 O 0.68706 0.36353 0.88443 1.00000
  O6 O 0.68706 0.88443 0.36353 1.00000
  O7 O 0.31294 0.11557 0.63647 1.00000
  O8 O 0.31294 0.63647 0.11557 1.00000
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