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Ta3Al

Alexandria ALEX

Alex-ID: agm005491682 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta3Al
Alex-ID
agm005491682
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
141.41
ų
Cell a
9.4612
Å
Cell b
9.4612
Å
Cell c
9.4612
Å
α angle
155.87
°
β angle
155.87
°
γ angle
34.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Al
Ta
6.00 · 75.0%
Al
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1277
eV/atom
Formation energy
-0.0615
eV/atom
Corrected total energy
-79.0991
eV
Raw total energy
-79.0991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Ta2Al Ta

Computed at

2023-03-18 08:19:40.412770

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: agm005491682).

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 agm005491682
data_agm005491682
_cell_length_a     9.46119
_cell_length_b     9.46119
_cell_length_c     9.46119
_cell_angle_alpha  155.86811
_cell_angle_beta   155.86811
_cell_angle_gamma  34.38986
_cell_volume       141.41211
_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 0.00000 0.50000 0.50000 1.00000
  Ta2 Ta 0.50000 0.00000 0.50000 1.00000
  Ta3 Ta 0.75000 0.25000 0.50000 1.00000
  Ta4 Ta 0.25000 0.75000 0.50000 1.00000
  Ta5 Ta 0.87577 0.87577 0.00000 1.00000
  Ta6 Ta 0.12423 0.12423 0.00000 1.00000
  Al1 Al 0.62480 0.62480 0.00000 1.00000
  Al2 Al 0.37520 0.37520 0.00000 1.00000
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