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TiNb4

Alexandria ALEX

Alex-ID: agm008053293 · Space group: C2/m (#12)

Basic Information

Formula
TiNb4
Alex-ID
agm008053293
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.36
ų
Cell a
7.1843
Å
Cell b
7.1843
Å
Cell c
5.7188
Å
α angle
82.35
°
β angle
82.35
°
γ angle
37.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNb4
Ti
2.00 · 20.0%
Nb
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-0.0071
eV/atom
Corrected total energy
-96.4185
eV
Raw total energy
-96.4184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
15.6270
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4_68_spg63

Decomposition

TiNb7 Ti

Computed at

2024-05-15 21:27:35.564417

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: agm008053293).

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 agm008053293
data_agm008053293
_cell_length_a     7.18432
_cell_length_b     7.18432
_cell_length_c     5.71878
_cell_angle_alpha  82.35047
_cell_angle_beta   82.35047
_cell_angle_gamma  37.86206
_cell_volume       179.36260
_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 0.89706 0.89706 0.69831 1.00000
  Ti2 Ti 0.10294 0.10294 0.30169 1.00000
  Nb1 Nb 0.09701 0.09701 0.79984 1.00000
  Nb2 Nb 0.90299 0.90299 0.20016 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  Nb4 Nb 0.50000 0.50000 0.00000 1.00000
  Nb5 Nb 0.69792 0.69792 0.59088 1.00000
  Nb6 Nb 0.30208 0.30208 0.40912 1.00000
  Nb7 Nb 0.29744 0.29744 0.90825 1.00000
  Nb8 Nb 0.70256 0.70256 0.09175 1.00000
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