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TiNb

Alexandria ALEX

Alex-ID: agm007998893 · Space group: Cm (#8)

Basic Information

Formula
TiNb
Alex-ID
agm007998893
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
105.85
ų
Cell a
5.3802
Å
Cell b
5.3802
Å
Cell c
6.6004
Å
α angle
71.97
°
β angle
71.97
°
γ angle
35.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNb
Ti
3.00 · 50.0%
Nb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
0.0342
eV/atom
Corrected total energy
-53.6887
eV
Raw total energy
-53.6887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1496_spg8

Decomposition

TiNb7 Ti

Computed at

2024-03-19 03:55:55

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: agm007998893).

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 agm007998893
data_agm007998893
_cell_length_a     5.38021
_cell_length_b     5.38021
_cell_length_c     6.60040
_cell_angle_alpha  71.97014
_cell_angle_beta   71.97014
_cell_angle_gamma  35.86529
_cell_volume       105.84923
_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 0.96829 0.96829 0.05248 1.00000
  Ti2 Ti 0.64434 0.64434 0.23217 1.00000
  Ti3 Ti 0.63920 0.63920 0.70785 1.00000
  Nb1 Nb 0.31420 0.31420 0.38561 1.00000
  Nb2 Nb 0.96674 0.96674 0.56356 1.00000
  Nb3 Nb 0.30056 0.30056 0.89167 1.00000
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