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Ti2Nb3Al4

Alexandria ALEX

Alex-ID: agm005653532 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Nb3Al4
Alex-ID
agm005653532
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.75
ų
Cell a
3.8057
Å
Cell b
5.0351
Å
Cell c
8.8700
Å
α angle
75.08
°
β angle
77.61
°
γ angle
67.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Nb3Al4
Ti
2.00 · 22.2%
Nb
3.00 · 33.3%
Al
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.3351
eV/atom
Corrected total energy
-63.9970
eV
Raw total energy
-63.9970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_298_spg12

Decomposition

TiNbAl TiNbAl2 Nb2Al

Computed at

2023-06-26 17:20:15.247381

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: agm005653532).

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 agm005653532
data_agm005653532
_cell_length_a     3.80575
_cell_length_b     5.03510
_cell_length_c     8.87002
_cell_angle_alpha  75.07988
_cell_angle_beta   77.61212
_cell_angle_gamma  67.79501
_cell_volume       150.74834
_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 0.33650 0.11432 0.21268 1.00000
  Ti2 Ti 0.66350 0.88568 0.78732 1.00000
  Nb1 Nb 0.32954 0.77494 0.56598 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  Nb3 Nb 0.67046 0.22506 0.43402 1.00000
  Al1 Al 0.66653 0.55735 0.10960 1.00000
  Al2 Al 0.00283 0.32786 0.66648 1.00000
  Al3 Al 0.99717 0.67214 0.33352 1.00000
  Al4 Al 0.33347 0.44265 0.89040 1.00000
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