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Fe2Ni2Rh

Alexandria ALEX

Alex-ID: agm012556960 · Space group: C2/m (#12)

Basic Information

Formula
Fe2Ni2Rh
Alex-ID
agm012556960
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
60.76
ų
Cell a
4.4220
Å
Cell b
4.4220
Å
Cell c
5.7130
Å
α angle
51.05
°
β angle
51.05
°
γ angle
48.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Ni2Rh
Fe
2.00 · 40.0%
Ni
2.00 · 40.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-0.0352
eV/atom
Corrected total energy
-36.0208
eV
Raw total energy
-36.0208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
4.2483
Total magnetisation
7.7118
μB

Additional Information

Prototype ID

AB2C2_11_spg12

Decomposition

Fe4Rh3 FeNi3

Computed at

2024-05-28 23:34:35.458297

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: agm012556960).

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 agm012556960
data_agm012556960
_cell_length_a     4.42205
_cell_length_b     4.42205
_cell_length_c     5.71295
_cell_angle_alpha  51.04902
_cell_angle_beta   51.04902
_cell_angle_gamma  48.72491
_cell_volume       60.76166
_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
  Fe1 Fe 0.90952 0.90952 0.78740 1.00000
  Fe2 Fe 0.09048 0.09048 0.21260 1.00000
  Ni1 Ni 0.30466 0.30466 0.59726 1.00000
  Ni2 Ni 0.69534 0.69534 0.40274 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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