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YFe2Rh

Alexandria ALEX

Alex-ID: agm002829306 · Space group: I-42d (#122)

Basic Information

Formula
YFe2Rh
Alex-ID
agm002829306
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
142.01
ų
Cell a
3.8234
Å
Cell b
3.8234
Å
Cell c
10.0839
Å
α angle
79.07
°
β angle
79.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YFe2Rh
Y
2.00 · 25.0%
Rh
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6605
eV/atom
Formation energy
0.2412
eV/atom
Corrected total energy
-59.5505
eV
Raw total energy
-59.5505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
6.9498
Total magnetisation
11.0081
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Fe YRh

Computed at

2017-01-21 16:50:26

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: agm002829306).

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 agm002829306
data_agm002829306
_cell_length_a     3.82338
_cell_length_b     3.82338
_cell_length_c     10.08394
_cell_angle_alpha  79.07187
_cell_angle_beta   79.07187
_cell_angle_gamma  90.00000
_cell_volume       142.01275
_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
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.68020 0.12500 0.25000 1.00000
  Fe2 Fe 0.06980 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.31980 0.75000 1.00000
  Fe4 Fe 0.87500 0.93020 0.75000 1.00000
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