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TaFe3

Alexandria ALEX

Alex-ID: agm005489327 · Space group: I4/mmm (#139)

Basic Information

Formula
TaFe3
Alex-ID
agm005489327
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
103.90
ų
Cell a
8.4881
Å
Cell b
8.4881
Å
Cell c
8.4881
Å
α angle
155.64
°
β angle
155.64
°
γ angle
34.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaFe3
Ta
2.00 · 25.0%
Fe
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1317
eV/atom
Formation energy
-0.0251
eV/atom
Corrected total energy
-74.6822
eV
Raw total energy
-74.6822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
6.2159
Total magnetisation
10.5766
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

TaFe2 Fe

Computed at

2023-03-18 21:19:29.189438

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: agm005489327).

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 agm005489327
data_agm005489327
_cell_length_a     8.48814
_cell_length_b     8.48814
_cell_length_c     8.48814
_cell_angle_alpha  155.64377
_cell_angle_beta   155.64377
_cell_angle_gamma  34.71471
_cell_volume       103.90164
_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 0.37530 0.37530 0.00000 1.00000
  Ta2 Ta 0.62470 0.62470 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.12274 0.12274 0.00000 1.00000
  Fe3 Fe 0.87726 0.87726 0.00000 1.00000
  Fe4 Fe 0.75000 0.25000 0.50000 1.00000
  Fe5 Fe 0.25000 0.75000 0.50000 1.00000
  Fe6 Fe 0.00000 0.50000 0.50000 1.00000
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