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TaNbAl

Alexandria ALEX

Alex-ID: agm005658312 · Space group: Fdd2 (#43)

Alexandria Database API

Basic Information

Formula
TaNbAl
Alex-ID
agm005658312
Elements
3
Sites
6
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
105.73
ų
Cell a
4.9427
Å
Cell b
4.9427
Å
Cell c
5.5159
Å
α angle
103.88
°
β angle
103.88
°
γ angle
117.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNbAl
Ta
2.00 · 33.3%
Nb
2.00 · 33.3%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1402
eV/atom
Formation energy
-0.1430
eV/atom
Corrected total energy
-52.1941
eV
Raw total energy
-52.1941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_285_spg43

Decomposition

Ta2Al Nb2Al

Computed at

2023-06-16 20:40:46.043804

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: agm005658312).

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 agm005658312
data_agm005658312
_cell_length_a     4.94273
_cell_length_b     4.94273
_cell_length_c     5.51586
_cell_angle_alpha  103.87871
_cell_angle_beta   103.87871
_cell_angle_gamma  117.68681
_cell_volume       105.72698
_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
  Ta1 Ta 0.11748 0.88252 0.50000 1.00000
  Ta2 Ta 0.36748 0.63252 0.00000 1.00000
  Nb1 Nb 0.44510 0.55490 0.50000 1.00000
  Nb2 Nb 0.69510 0.30490 1.00000 1.00000
  Al1 Al 0.03088 0.96912 0.00000 1.00000
  Al2 Al 0.78088 0.21912 0.50000 1.00000
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