Navigation

HEAS Data Platform · Materials Science Database

Tb2TaAl3

Alexandria ALEX

Alex-ID: agm033870567 · Space group: R-3m (#166)

Basic Information

Formula
Tb2TaAl3
Alex-ID
agm033870567
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
126.71
ų
Cell a
5.5974
Å
Cell b
5.5974
Å
Cell c
5.5974
Å
α angle
60.97
°
β angle
60.97
°
γ angle
60.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2TaAl3
Tb
2.00 · 33.3%
Ta
1.00 · 16.7%
Al
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.3654
eV/atom
Corrected total energy
-34.5462
eV
Raw total energy
-34.5462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2073
eV
DOS at Fermi level
4.8256
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

TbAl2 Ta2Al TbAl

Computed at

2025-04-13 14:56:47

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: agm033870567).

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 agm033870567
data_agm033870567
_cell_length_a     5.59738
_cell_length_b     5.59738
_cell_length_c     5.59738
_cell_angle_alpha  60.96754
_cell_angle_beta   60.96754
_cell_angle_gamma  60.96754
_cell_volume       126.70819
_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
  Tb1 Tb 0.37137 0.37137 0.37137 1.00000
  Tb2 Tb 0.62863 0.62863 0.62863 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.00000 0.50000 0.00000 1.00000
Get direct link