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TaFe2Bi

Alexandria ALEX

Alex-ID: agm002829229 · Space group: I-42d (#122)

Basic Information

Formula
TaFe2Bi
Alex-ID
agm002829229
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
146.54
ų
Cell a
7.2162
Å
Cell b
7.2162
Å
Cell c
5.8272
Å
α angle
51.74
°
β angle
51.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaFe2Bi
Fe
4.00 · 50.0%
Bi
2.00 · 25.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9587
eV/atom
Formation energy
0.8019
eV/atom
Corrected total energy
-58.9027
eV
Raw total energy
-58.9027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5040
Total magnetisation
7.9072
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

TaFe2 Bi

Computed at

2017-01-21 11:20:41

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: agm002829229).

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 agm002829229
data_agm002829229
_cell_length_a     7.21617
_cell_length_b     7.21617
_cell_length_c     5.82721
_cell_angle_alpha  51.74377
_cell_angle_beta   51.74377
_cell_angle_gamma  90.00000
_cell_volume       146.54473
_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 0.59767 0.12500 0.25000 1.00000
  Fe2 Fe 0.15233 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.40233 0.75000 1.00000
  Fe4 Fe 0.87500 0.84767 0.75000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.75000 0.25000 0.50000 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.25000 0.75000 0.50000 1.00000
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