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Ti3NbAl2

Alexandria ALEX

Alex-ID: agm005666773 · Space group: Fmmm (#69)

Basic Information

Formula
Ti3NbAl2
Alex-ID
agm005666773
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
198.60
ų
Cell a
5.3326
Å
Cell b
5.3326
Å
Cell c
9.1640
Å
α angle
115.42
°
β angle
115.42
°
γ angle
61.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3NbAl2
Ti
6.00 · 50.0%
Nb
2.00 · 16.7%
Al
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1566
eV/atom
Formation energy
-0.1745
eV/atom
Corrected total energy
-84.5848
eV
Raw total energy
-84.5848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
14.4505
Total magnetisation
2.8364
μB

Additional Information

Prototype ID

AB2C3_862_spg69

Decomposition

TiNbAl Ti3Al TiAl

Computed at

2023-08-07 03:07:19.668621

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: agm005666773).

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 agm005666773
data_agm005666773
_cell_length_a     5.33264
_cell_length_b     5.33264
_cell_length_c     9.16397
_cell_angle_alpha  115.41882
_cell_angle_beta   115.41879
_cell_angle_gamma  61.62499
_cell_volume       198.59857
_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 0.33081 0.33082 0.16512 1.00000
  Ti2 Ti 0.16570 0.16568 0.83488 1.00000
  Ti3 Ti 0.66919 0.66918 0.83488 1.00000
  Ti4 Ti 0.83430 0.83432 0.16512 1.00000
  Ti5 Ti 0.16590 0.16588 0.33179 1.00000
  Ti6 Ti 0.83410 0.83412 0.66821 1.00000
  Nb1 Nb 0.66730 0.66728 0.33458 1.00000
  Nb2 Nb 0.33270 0.33272 0.66542 1.00000
  Al1 Al 0.75000 0.25000 0.50000 1.00000
  Al2 Al 0.25013 0.74987 1.00000 1.00000
  Al3 Al 0.25000 0.75000 0.50000 1.00000
  Al4 Al 0.74987 0.25013 0.00000 1.00000
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