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TiNb3

Alexandria ALEX

Alex-ID: agm014794337 · Space group: Cmcm (#63)

Basic Information

Formula
TiNb3
Alex-ID
agm014794337
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
143.55
ų
Cell a
6.5894
Å
Cell b
6.5894
Å
Cell c
3.3062
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNb3
Ti
2.00 · 25.0%
Nb
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
0.0045
eV/atom
Corrected total energy
-76.1727
eV
Raw total energy
-76.1727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1265
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3_952_spg12

Decomposition

TiNb7 Ti

Computed at

2024-10-15 09:03:21.139083

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: agm014794337).

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 agm014794337
data_agm014794337
_cell_length_a     6.58939
_cell_length_b     6.58939
_cell_length_c     3.30619
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.20338
_cell_volume       143.55384
_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 0.87122 0.12878 0.75000 1.00000
  Ti2 Ti 0.12878 0.87122 0.25000 1.00000
  Nb1 Nb 0.62301 0.87429 0.25000 1.00000
  Nb2 Nb 0.12571 0.37699 0.25000 1.00000
  Nb3 Nb 0.62490 0.37510 0.25000 1.00000
  Nb4 Nb 0.37699 0.12571 0.75000 1.00000
  Nb5 Nb 0.87429 0.62301 0.75000 1.00000
  Nb6 Nb 0.37510 0.62490 0.75000 1.00000
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