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Ti3Nb2O

Alexandria ALEX

Alex-ID: agm071674074 · Space group: C2/m (#12)

Basic Information

Formula
Ti3Nb2O
Alex-ID
agm071674074
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
92.39
ų
Cell a
4.8725
Å
Cell b
4.8725
Å
Cell c
5.9948
Å
α angle
58.91
°
β angle
58.91
°
γ angle
52.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Nb2O
Ti
3.00 · 50.0%
Nb
2.00 · 33.3%
O
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1230
eV/atom
Formation energy
-0.9283
eV/atom
Corrected total energy
-54.3522
eV
Raw total energy
-53.6499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
7.3044
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_1144_spg44

Decomposition

TiNb17 Ti2O Ti3O

Computed at

2024-09-13 13:33:05.426366

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: agm071674074).

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 agm071674074
data_agm071674074
_cell_length_a     4.87246
_cell_length_b     4.87246
_cell_length_c     5.99483
_cell_angle_alpha  58.91043
_cell_angle_beta   58.91043
_cell_angle_gamma  52.57160
_cell_volume       92.39385
_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 0.11186 0.11186 0.21689 1.00000
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
  Ti3 Ti 0.88814 0.88814 0.78311 1.00000
  Nb1 Nb 0.71420 0.71420 0.39079 1.00000
  Nb2 Nb 0.28580 0.28580 0.60921 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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