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InFe2Rh

Alexandria ALEX

Alex-ID: agm002829103 · Space group: I-42d (#122)

Basic Information

Formula
InFe2Rh
Alex-ID
agm002829103
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
132.62
ų
Cell a
7.1109
Å
Cell b
7.1109
Å
Cell c
5.6710
Å
α angle
51.17
°
β angle
51.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InFe2Rh
Rh
2.00 · 25.0%
Fe
4.00 · 50.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6229
eV/atom
Formation energy
0.4187
eV/atom
Corrected total energy
-50.7431
eV
Raw total energy
-50.7431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3565
Total magnetisation
12.3737
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Fe InRh

Computed at

2017-01-21 08:39:25

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: agm002829103).

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 agm002829103
data_agm002829103
_cell_length_a     7.11086
_cell_length_b     7.11086
_cell_length_c     5.67105
_cell_angle_alpha  51.17498
_cell_angle_beta   51.17498
_cell_angle_gamma  90.00000
_cell_volume       132.61572
_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
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.59335 0.12500 0.25000 1.00000
  Fe2 Fe 0.15665 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.40665 0.75000 1.00000
  Fe4 Fe 0.87500 0.84335 0.75000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.75000 0.25000 0.50000 1.00000
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