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TaAlFe

Alexandria ALEX

Alex-ID: agm005691780 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
TaAlFe
Alex-ID
agm005691780
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
85.30
ų
Cell a
4.9287
Å
Cell b
4.9287
Å
Cell c
4.9287
Å
α angle
90.91
°
β angle
118.62
°
γ angle
120.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaAlFe
Ta
2.00 · 33.3%
Al
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
-0.3317
eV/atom
Corrected total energy
-50.1119
eV
Raw total energy
-50.1119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
5.8448
Total magnetisation
2.8795
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

TaAlFe2 Ta2Al TaAl3

Computed at

2023-06-16 20:22:00.439428

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: agm005691780).

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 agm005691780
data_agm005691780
_cell_length_a     4.92873
_cell_length_b     4.92873
_cell_length_c     4.92873
_cell_angle_alpha  90.91435
_cell_angle_beta   118.62489
_cell_angle_gamma  120.32930
_cell_volume       85.29678
_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 0.25000 0.12361 0.87361 1.00000
  Ta2 Ta 0.75000 0.87639 0.12639 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
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