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Fe5(Ni2Rh)2

Alexandria ALEX

Alex-ID: agm005672783 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Fe5(Ni2Rh)2
Alex-ID
agm005672783
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
270.83
ų
Cell a
2.6053
Å
Cell b
6.1173
Å
Cell c
16.9934
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5(Ni2Rh)2
Fe
10.00 · 45.5%
Ni
8.00 · 36.4%
Rh
4.00 · 18.2%

Energy & Stability

Energy above hull
0.1244
eV/atom
Formation energy
0.0542
eV/atom
Corrected total energy
-159.1108
eV
Raw total energy
-159.1108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
22.9605
Total magnetisation
34.6668
μB

Additional Information

Prototype ID

A2B4C5_771_spg10

Decomposition

Fe4Rh3 Fe2Rh FeNi3

Computed at

2023-06-21 14:54:16.340530

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: agm005672783).

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 agm005672783
data_agm005672783
_cell_length_a     2.60531
_cell_length_b     6.11734
_cell_length_c     16.99339
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.83289
_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 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.17869 0.16571 1.00000
  Fe4 Fe 0.00000 0.82131 0.83429 1.00000
  Fe5 Fe 0.00000 0.67869 0.33429 1.00000
  Fe6 Fe 0.00000 0.32131 0.66571 1.00000
  Fe7 Fe 0.00000 0.33476 0.41622 1.00000
  Fe8 Fe 0.00000 0.66524 0.58378 1.00000
  Fe9 Fe 0.00000 0.83476 0.08378 1.00000
  Fe10 Fe 0.00000 0.16524 0.91622 1.00000
  Ni1 Ni 0.50000 0.33283 0.54179 1.00000
  Ni2 Ni 0.50000 0.66717 0.45821 1.00000
  Ni3 Ni 0.50000 0.83283 0.95821 1.00000
  Ni4 Ni 0.50000 0.16717 0.04179 1.00000
  Ni5 Ni 0.50000 0.49123 0.87025 1.00000
  Ni6 Ni 0.50000 0.50877 0.12975 1.00000
  Ni7 Ni 0.50000 0.99123 0.62975 1.00000
  Ni8 Ni 0.50000 0.00877 0.37025 1.00000
  Rh1 Rh 0.50000 0.34883 0.28087 1.00000
  Rh2 Rh 0.50000 0.65117 0.71913 1.00000
  Rh3 Rh 0.50000 0.84883 0.21913 1.00000
  Rh4 Rh 0.50000 0.15117 0.78087 1.00000
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