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TaFe2Re

Alexandria ALEX

Alex-ID: agm002829235 · Space group: I-42d (#122)

Basic Information

Formula
TaFe2Re
Alex-ID
agm002829235
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
124.59
ų
Cell a
3.6432
Å
Cell b
3.6432
Å
Cell c
9.7341
Å
α angle
79.21
°
β angle
79.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaFe2Re
Re
2.00 · 25.0%
Fe
4.00 · 50.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8653
eV/atom
Formation energy
0.6544
eV/atom
Corrected total energy
-77.2168
eV
Raw total energy
-77.2168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
6.2040
Total magnetisation
9.3426
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Fe TaRe

Computed at

2017-01-21 12:34:39

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: agm002829235).

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 agm002829235
data_agm002829235
_cell_length_a     3.64323
_cell_length_b     3.64323
_cell_length_c     9.73406
_cell_angle_alpha  79.21417
_cell_angle_beta   79.21417
_cell_angle_gamma  90.00000
_cell_volume       124.59474
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.63935 0.12500 0.25000 1.00000
  Fe2 Fe 0.11065 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.36065 0.75000 1.00000
  Fe4 Fe 0.87500 0.88935 0.75000 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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