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TaFe

Alexandria ALEX

Alex-ID: agm005237269 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TaFe
Alex-ID
agm005237269
Elements
2
Sites
26
Space group
R-3m (#166)
Crystal system
trigonal
Volume
374.71
ų
Cell a
18.1882
Å
Cell b
18.1882
Å
Cell c
18.1882
Å
α angle
15.51
°
β angle
15.51
°
γ angle
15.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaFe
Ta
13.00 · 50.0%
Fe
13.00 · 50.0%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-0.1842
eV/atom
Corrected total energy
-268.8890
eV
Raw total energy
-268.8890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.8526
Total magnetisation
2.9786
μB

Additional Information

Prototype ID

AB_344_spg166

Decomposition

Ta7Fe6 Ta6Fe7

Computed at

2023-03-17 14:59:13.661372

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: agm005237269).

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 agm005237269
data_agm005237269
_cell_length_a     18.18820
_cell_length_b     18.18820
_cell_length_c     18.18820
_cell_angle_alpha  15.50660
_cell_angle_beta   15.50660
_cell_angle_gamma  15.50660
_cell_volume       374.71485
_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 0.77389 0.77389 0.77389 1.00000
  Ta2 Ta 0.27518 0.27518 0.27518 1.00000
  Ta3 Ta 0.72482 0.72482 0.72482 1.00000
  Ta4 Ta 0.22611 0.22611 0.22611 1.00000
  Ta5 Ta 0.82619 0.82619 0.82619 1.00000
  Ta6 Ta 0.32704 0.32704 0.32704 1.00000
  Ta7 Ta 0.67296 0.67296 0.67296 1.00000
  Ta8 Ta 0.17381 0.17381 0.17381 1.00000
  Ta9 Ta 0.41596 0.41596 0.41596 1.00000
  Ta10 Ta 0.91784 0.91784 0.91784 1.00000
  Ta11 Ta 0.08216 0.08216 0.08216 1.00000
  Ta12 Ta 0.58404 0.58404 0.58404 1.00000
  Ta13 Ta 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.70412 0.20367 0.20367 1.00000
  Fe2 Fe 0.19744 0.71028 0.71028 1.00000
  Fe3 Fe 0.20367 0.70412 0.20367 1.00000
  Fe4 Fe 0.71028 0.19744 0.71028 1.00000
  Fe5 Fe 0.20367 0.20367 0.70412 1.00000
  Fe6 Fe 0.71028 0.71028 0.19744 1.00000
  Fe7 Fe 0.80256 0.28972 0.28972 1.00000
  Fe8 Fe 0.29588 0.79633 0.79633 1.00000
  Fe9 Fe 0.28972 0.80256 0.28972 1.00000
  Fe10 Fe 0.79633 0.29588 0.79633 1.00000
  Fe11 Fe 0.28972 0.28972 0.80256 1.00000
  Fe12 Fe 0.79633 0.79633 0.29588 1.00000
  Fe13 Fe 0.00000 0.00000 0.00000 1.00000
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