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Ta2AlFe3

Alexandria ALEX

Alex-ID: agm040842780 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ta2AlFe3
Alex-ID
agm040842780
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
81.96
ų
Cell a
4.9029
Å
Cell b
4.9029
Å
Cell c
4.9029
Å
α angle
59.27
°
β angle
59.27
°
γ angle
59.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2AlFe3
Ta
2.00 · 33.3%
Al
1.00 · 16.7%
Fe
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
-0.3009
eV/atom
Corrected total energy
-54.6440
eV
Raw total energy
-54.6440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
5.5583
Total magnetisation
4.4035
μB

Additional Information

Prototype ID

AB2C3_2032_spg146

Decomposition

Ta6Fe7 TaAlFe2 Ta7Fe6

Computed at

2025-04-15 03:55:47

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: agm040842780).

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 agm040842780
data_agm040842780
_cell_length_a     4.90286
_cell_length_b     4.90286
_cell_length_c     4.90286
_cell_angle_alpha  59.27293
_cell_angle_beta   59.27293
_cell_angle_gamma  59.27293
_cell_volume       81.95619
_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 0.37773 0.37773 0.37773 1.00000
  Ta2 Ta 0.62227 0.62227 0.62227 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
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