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Fe(NiRh)3

Alexandria ALEX

Alex-ID: agm003549147 · Space group: R-3 (#148)

Basic Information

Formula
Fe(NiRh)3
Alex-ID
agm003549147
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
186.60
ų
Cell a
5.4879
Å
Cell b
5.4879
Å
Cell c
7.8245
Å
α angle
69.47
°
β angle
69.47
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(NiRh)3
Fe
2.00 · 14.3%
Ni
6.00 · 42.9%
Rh
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2682
eV/atom
Formation energy
0.2174
eV/atom
Corrected total energy
-92.6934
eV
Raw total energy
-92.6934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.6932
Total magnetisation
12.5105
μB

Additional Information

Prototype ID

AB3C3_284_spg148

Decomposition

FeNi3 Rh

Computed at

2022-03-24 20:04:52.463228

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: agm003549147).

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 agm003549147
data_agm003549147
_cell_length_a     5.48790
_cell_length_b     5.48790
_cell_length_c     7.82446
_cell_angle_alpha  69.47054
_cell_angle_beta   69.47054
_cell_angle_gamma  60.00000
_cell_volume       186.59811
_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 0.29359 0.29359 0.11924 1.00000
  Fe2 Fe 0.70641 0.70641 0.88076 1.00000
  Ni1 Ni 0.57949 0.75901 0.58732 1.00000
  Ni2 Ni 0.75901 0.07418 0.58732 1.00000
  Ni3 Ni 0.07418 0.57949 0.58732 1.00000
  Ni4 Ni 0.92582 0.42051 0.41268 1.00000
  Ni5 Ni 0.24099 0.92582 0.41268 1.00000
  Ni6 Ni 0.42051 0.24099 0.41268 1.00000
  Rh1 Rh 0.27739 0.74342 0.15771 1.00000
  Rh2 Rh 0.82148 0.27739 0.15771 1.00000
  Rh3 Rh 0.74342 0.82148 0.15771 1.00000
  Rh4 Rh 0.25658 0.17852 0.84229 1.00000
  Rh5 Rh 0.17852 0.72261 0.84229 1.00000
  Rh6 Rh 0.72261 0.25658 0.84229 1.00000
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