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TaFe2

Alexandria ALEX

Alex-ID: agm002149809 · Space group: Fd-3m (#227)

Basic Information

Formula
TaFe2
Alex-ID
agm002149809
Elements
2
Sites
6
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
78.77
ų
Cell a
4.8117
Å
Cell b
4.8117
Å
Cell c
4.8117
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaFe2
Fe
4.00 · 66.7%
Ta
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.2087
eV/atom
Corrected total energy
-58.8079
eV
Raw total energy
-58.8079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4208
Total magnetisation
5.5662
μB

Additional Information

Prototype ID

AB2_1_spg227

Decomposition

TaFe2

Computed at

2018-05-23 15:42:29

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: agm002149809).

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 agm002149809
data_agm002149809
_cell_length_a     4.81167
_cell_length_b     4.81167
_cell_length_c     4.81167
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       78.77213
_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 0.00000 0.50000 0.50000 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Fe4 Fe 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.62500 0.12500 0.12500 1.00000
  Ta2 Ta 0.37500 0.87500 0.87500 1.00000
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