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FeNi2Rh3

Alexandria ALEX

Alex-ID: agm014342371 · Space group: P2_1/m (#11)

Basic Information

Formula
FeNi2Rh3
Alex-ID
agm014342371
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
154.28
ų
Cell a
5.2217
Å
Cell b
3.7558
Å
Cell c
7.8764
Å
α angle
90.00
°
β angle
92.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeNi2Rh3
Fe
2.00 · 16.7%
Ni
4.00 · 33.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
0.0017
eV/atom
Corrected total energy
-84.1496
eV
Raw total energy
-84.1496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
19.4110
Total magnetisation
8.0263
μB

Additional Information

Prototype ID

AB2C3_1023_spg15

Decomposition

FeRh7 FeNi3 Rh

Computed at

2025-04-14 01:14:23

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: agm014342371).

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 agm014342371
data_agm014342371
_cell_length_a     5.22169
_cell_length_b     3.75575
_cell_length_c     7.87635
_cell_angle_alpha  90.00000
_cell_angle_beta   92.81929
_cell_angle_gamma  90.00000
_cell_volume       154.27916
_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 0.87897 0.75000 0.74988 1.00000
  Fe2 Fe 0.12103 0.25000 0.25012 1.00000
  Ni1 Ni 0.37157 0.75000 0.08395 1.00000
  Ni2 Ni 0.62843 0.25000 0.91605 1.00000
  Ni3 Ni 0.12468 0.25000 0.57995 1.00000
  Ni4 Ni 0.87532 0.75000 0.42005 1.00000
  Rh1 Rh 0.12907 0.25000 0.91689 1.00000
  Rh2 Rh 0.87093 0.75000 0.08311 1.00000
  Rh3 Rh 0.62018 0.25000 0.24808 1.00000
  Rh4 Rh 0.37982 0.75000 0.75192 1.00000
  Rh5 Rh 0.36198 0.75000 0.41331 1.00000
  Rh6 Rh 0.63802 0.25000 0.58669 1.00000
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