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YNbFe2

Alexandria ALEX

Alex-ID: agm002829300 · Space group: I-42d (#122)

Basic Information

Formula
YNbFe2
Alex-ID
agm002829300
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
142.06
ų
Cell a
6.9757
Å
Cell b
6.9757
Å
Cell c
5.7318
Å
α angle
52.52
°
β angle
52.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YNbFe2
Y
2.00 · 25.0%
Nb
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6612
eV/atom
Formation energy
0.5545
eV/atom
Corrected total energy
-62.4800
eV
Raw total energy
-62.4800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
11.6869
Total magnetisation
2.6653
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

NbFe2 Y

Computed at

2017-01-21 16:10:16

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: agm002829300).

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 agm002829300
data_agm002829300
_cell_length_a     6.97566
_cell_length_b     6.97566
_cell_length_c     5.73180
_cell_angle_alpha  52.51852
_cell_angle_beta   52.51852
_cell_angle_gamma  90.00000
_cell_volume       142.06353
_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
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.66097 0.12500 0.25000 1.00000
  Fe2 Fe 0.08903 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.33903 0.75000 1.00000
  Fe4 Fe 0.87500 0.91097 0.75000 1.00000
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