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Ti10Nb4Al

Alexandria ALEX

Alex-ID: agm005994318 · Space group: I4/m (#87)

Basic Information

Formula
Ti10Nb4Al
Alex-ID
agm005994318
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
301.38
ų
Cell a
6.2134
Å
Cell b
7.6247
Å
Cell c
7.6261
Å
α angle
80.45
°
β angle
65.96
°
γ angle
65.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti10Nb4Al
Ti
10.00 · 66.7%
Nb
4.00 · 26.7%
Al
1.00 · 6.7%

Energy & Stability

Energy above hull
0.7017
eV/atom
Formation energy
0.6218
eV/atom
Corrected total energy
-113.6471
eV
Raw total energy
-113.6471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.2125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

TiNb7 Ti3Al Ti

Computed at

2023-08-08 03:20:54.377546

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: agm005994318).

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 agm005994318
data_agm005994318
_cell_length_a     6.21344
_cell_length_b     7.62470
_cell_length_c     7.62608
_cell_angle_alpha  80.45210
_cell_angle_beta   65.95558
_cell_angle_gamma  65.98491
_cell_volume       301.38095
_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 0.25009 0.50024 0.49970 1.00000
  Ti2 Ti 0.64292 0.30782 0.89664 1.00000
  Ti3 Ti 0.04913 0.10329 0.30781 1.00000
  Ti4 Ti 0.46057 0.89611 0.69220 1.00000
  Ti5 Ti 0.84732 0.69219 0.10382 1.00000
  Ti6 Ti 0.35708 0.69218 0.10336 1.00000
  Ti7 Ti 0.74991 0.49976 0.50030 1.00000
  Ti8 Ti 0.15268 0.30781 0.89618 1.00000
  Ti9 Ti 0.53943 0.10389 0.30780 1.00000
  Ti10 Ti 0.95087 0.89671 0.69219 1.00000
  Nb1 Nb 0.39988 0.80378 0.39643 1.00000
  Nb2 Nb 0.79661 0.60357 0.80373 1.00000
  Nb3 Nb 0.20339 0.39643 0.19627 1.00000
  Nb4 Nb 0.60012 0.19622 0.60357 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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