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Ta2Al

Alexandria ALEX

Alex-ID: agm005484518 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ta2Al
Alex-ID
agm005484518
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
115.03
ų
Cell a
9.7494
Å
Cell b
9.7494
Å
Cell c
9.7494
Å
α angle
159.36
°
β angle
159.36
°
γ angle
29.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Al
Ta
4.00 · 66.7%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.8570
eV/atom
Formation energy
0.6046
eV/atom
Corrected total energy
-51.2739
eV
Raw total energy
-51.2739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
4.3676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3155_spg141

Decomposition

Ta2Al

Computed at

2023-03-18 05:17:45.686985

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: agm005484518).

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 agm005484518
data_agm005484518
_cell_length_a     9.74940
_cell_length_b     9.74940
_cell_length_c     9.74940
_cell_angle_alpha  159.36486
_cell_angle_beta   159.36486
_cell_angle_gamma  29.34470
_cell_volume       115.02857
_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 0.56950 0.56950 0.00000 1.00000
  Ta2 Ta 0.18050 0.68050 0.50000 1.00000
  Ta3 Ta 0.43050 0.43050 0.00000 1.00000
  Ta4 Ta 0.31950 0.81950 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.75000 0.25000 0.50000 1.00000
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