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YTaFe2

Alexandria ALEX

Alex-ID: agm002829309 · Space group: I-42d (#122)

Basic Information

Formula
YTaFe2
Alex-ID
agm002829309
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
142.20
ų
Cell a
6.9499
Å
Cell b
6.9499
Å
Cell c
5.7287
Å
α angle
52.66
°
β angle
52.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTaFe2
Y
2.00 · 25.0%
Fe
4.00 · 50.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7322
eV/atom
Formation energy
0.5754
eV/atom
Corrected total energy
-65.8790
eV
Raw total energy
-65.8790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
11.4865
Total magnetisation
2.5795
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

TaFe2 Y

Computed at

2017-01-21 16:43:32

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: agm002829309).

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 agm002829309
data_agm002829309
_cell_length_a     6.94990
_cell_length_b     6.94990
_cell_length_c     5.72866
_cell_angle_alpha  52.65659
_cell_angle_beta   52.65659
_cell_angle_gamma  90.00000
_cell_volume       142.19694
_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
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.66041 0.12500 0.25000 1.00000
  Fe2 Fe 0.08959 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.33959 0.75000 1.00000
  Fe4 Fe 0.87500 0.91041 0.75000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
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