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HEAS Data Platform · Materials Science Database

Fe3Ni2Rh

Alexandria ALEX

Alex-ID: agm005667768 · Space group: Cmmm (#65)

Basic Information

Formula
Fe3Ni2Rh
Alex-ID
agm005667768
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
144.35
ų
Cell a
3.6539
Å
Cell b
5.7833
Å
Cell c
7.1995
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3Ni2Rh
Fe
6.00 · 50.0%
Ni
4.00 · 33.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-0.0327
eV/atom
Corrected total energy
-89.0071
eV
Raw total energy
-89.0071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
11.9869
Total magnetisation
19.5278
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Fe3Rh Fe2Rh FeNi3

Computed at

2023-08-29 15:17:49.229870

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: agm005667768).

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 agm005667768
data_agm005667768
_cell_length_a     3.65385
_cell_length_b     5.78331
_cell_length_c     7.19951
_cell_angle_alpha  90.00148
_cell_angle_beta   90.00469
_cell_angle_gamma  71.58510
_cell_volume       144.34517
_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 0.83543 0.32951 0.74094 1.00000
  Fe2 Fe 0.49975 0.00000 0.25862 1.00000
  Fe3 Fe 0.16457 0.67049 0.25906 1.00000
  Fe4 Fe 0.83506 0.32951 0.25906 1.00000
  Fe5 Fe 0.16494 0.67049 0.74094 1.00000
  Fe6 Fe 0.50025 0.00000 0.74138 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.33310 0.33380 0.50000 1.00000
  Ni4 Ni 0.66690 0.66620 0.50000 1.00000
  Rh1 Rh 0.33778 0.32444 0.00000 1.00000
  Rh2 Rh 0.66222 0.67556 0.00000 1.00000
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