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FeNi4Rh

Alexandria ALEX

Alex-ID: agm069640407 · Space group: Cmmm (#65)

Basic Information

Formula
FeNi4Rh
Alex-ID
agm069640407
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
70.41
ų
Cell a
5.7026
Å
Cell b
5.7026
Å
Cell c
3.6121
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeNi4Rh
Fe
1.00 · 16.7%
Ni
4.00 · 66.7%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-0.0469
eV/atom
Corrected total energy
-39.2310
eV
Raw total energy
-39.2310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
4.5368
Total magnetisation
6.3788
μB

Additional Information

Prototype ID

ABC4_1256_spg71

Decomposition

FeNi8 FeNi3 Rh

Computed at

2025-04-16 00:34:07

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: agm069640407).

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 agm069640407
data_agm069640407
_cell_length_a     5.70258
_cell_length_b     5.70258
_cell_length_c     3.61206
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.17104
_cell_volume       70.41025
_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 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.67023 0.32977 0.00000 1.00000
  Ni2 Ni 0.83079 0.16921 0.50000 1.00000
  Ni3 Ni 0.32977 0.67023 0.00000 1.00000
  Ni4 Ni 0.16921 0.83079 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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