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TaFe3

Alexandria ALEX

Alex-ID: agm002149983 · Space group: R-3m (#166)

Basic Information

Formula
TaFe3
Alex-ID
agm002149983
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
153.72
ų
Cell a
5.1978
Å
Cell b
5.1978
Å
Cell c
7.2228
Å
α angle
68.91
°
β angle
68.91
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaFe3
Fe
9.00 · 75.0%
Ta
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1461
eV/atom
Formation energy
-0.0107
eV/atom
Corrected total energy
-111.8510
eV
Raw total energy
-111.8510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6344
Total magnetisation
14.5603
μB

Additional Information

Prototype ID

AB3_13_spg166

Decomposition

TaFe2 Fe

Computed at

2018-06-12 04:05:00

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: agm002149983).

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 agm002149983
data_agm002149983
_cell_length_a     5.19782
_cell_length_b     5.19782
_cell_length_c     7.22285
_cell_angle_alpha  68.91097
_cell_angle_beta   68.91097
_cell_angle_gamma  60.00000
_cell_volume       153.72098
_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
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  Fe4 Fe 0.71592 0.23876 0.32940 1.00000
  Fe5 Fe 0.23876 0.71592 0.32940 1.00000
  Fe6 Fe 0.71592 0.71592 0.32940 1.00000
  Fe7 Fe 0.28408 0.28408 0.67060 1.00000
  Fe8 Fe 0.28408 0.76124 0.67060 1.00000
  Fe9 Fe 0.76124 0.28408 0.67060 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.21870 0.21870 0.34391 1.00000
  Ta3 Ta 0.78130 0.78130 0.65609 1.00000
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