Navigation

HEAS Data Platform · Materials Science Database

Ta2Al

Alexandria ALEX

Alex-ID: agm005485178 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Al
Alex-ID
agm005485178
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
106.04
ų
Cell a
5.5734
Å
Cell b
5.5734
Å
Cell c
7.2683
Å
α angle
74.37
°
β angle
74.37
°
γ angle
29.28
°

Composition

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

Energy & Stability

Energy above hull
0.2467
eV/atom
Formation energy
-0.0056
eV/atom
Corrected total energy
-54.9354
eV
Raw total energy
-54.9354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
4.7581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Ta2Al

Computed at

2023-03-18 05:17:12.074553

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: agm005485178).

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 agm005485178
data_agm005485178
_cell_length_a     5.57339
_cell_length_b     5.57339
_cell_length_c     7.26830
_cell_angle_alpha  74.37376
_cell_angle_beta   74.37376
_cell_angle_gamma  29.27691
_cell_volume       106.04500
_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 0.86725 0.86725 0.51982 1.00000
  Ta2 Ta 0.52946 0.52946 0.17586 1.00000
  Ta3 Ta 0.47054 0.47054 0.82414 1.00000
  Ta4 Ta 0.13275 0.13275 0.48018 1.00000
  Al1 Al 0.19803 0.19803 0.85090 1.00000
  Al2 Al 0.80197 0.80197 0.14910 1.00000
Get direct link