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FeNi5Rh2

Alexandria ALEX

Alex-ID: agm005877102 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
FeNi5Rh2
Alex-ID
agm005877102
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
192.45
ų
Cell a
3.6070
Å
Cell b
5.1626
Å
Cell c
10.3348
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeNi5Rh2
Fe
2.00 · 12.5%
Ni
10.00 · 62.5%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0410
eV/atom
Formation energy
-0.0050
eV/atom
Corrected total energy
-104.2505
eV
Raw total energy
-104.2505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
21.8711
Total magnetisation
15.5693
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

FeNi8 FeNi3 Rh

Computed at

2023-08-24 15:25:55

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: agm005877102).

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 agm005877102
data_agm005877102
_cell_length_a     3.60696
_cell_length_b     5.16257
_cell_length_c     10.33481
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       192.44624
_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 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Ni3 Ni 0.00000 0.49229 0.75215 1.00000
  Ni4 Ni 0.00000 0.50771 0.24785 1.00000
  Ni5 Ni 0.00000 0.00771 0.25215 1.00000
  Ni6 Ni 0.00000 0.99229 0.74785 1.00000
  Ni7 Ni 0.50000 0.24425 0.87515 1.00000
  Ni8 Ni 0.50000 0.75575 0.12485 1.00000
  Ni9 Ni 0.50000 0.25575 0.37515 1.00000
  Ni10 Ni 0.50000 0.74425 0.62485 1.00000
  Rh1 Rh 0.50000 0.24558 0.62558 1.00000
  Rh2 Rh 0.50000 0.75442 0.37442 1.00000
  Rh3 Rh 0.50000 0.25442 0.12558 1.00000
  Rh4 Rh 0.50000 0.74558 0.87442 1.00000
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