Fe5(Ni3Rh)2

Alexandria ALEX

Alex-ID: agm005656044 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Fe5(Ni3Rh)2

Alex-ID

agm005656044

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

315.85

Å³

Cell a

2.5852

Cell b

8.4833

Cell c

14.4023

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Fe5(Ni3Rh)2

10.00 · 38.5%

12.00 · 46.2%

4.00 · 15.4%

Energy & Stability

Energy above hull

0.1325

eV/atom

Formation energy

0.0576

eV/atom

Corrected total energy

-181.9419

Raw total energy

-181.9419

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

24.0821

Total magnetisation

38.2154

μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Fe4Rh3 Fe2Rh FeNi3

Computed at

2023-06-19 17:25:26.501738

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: agm005656044).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005656044
data_agm005656044
_cell_length_a     2.58516
_cell_length_b     8.48331
_cell_length_c     14.40234
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.85373
_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 0.29570 0.44605 1.00000
  Fe2 Fe 0.50000 0.70430 0.55395 1.00000
  Fe3 Fe 0.50000 0.79570 0.05395 1.00000
  Fe4 Fe 0.50000 0.20430 0.94605 1.00000
  Fe5 Fe 0.50000 0.59193 0.27899 1.00000
  Fe6 Fe 0.50000 0.40807 0.72101 1.00000
  Fe7 Fe 0.50000 0.09193 0.22101 1.00000
  Fe8 Fe 0.50000 0.90807 0.77899 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.06581 0.36465 1.00000
  Ni2 Ni 0.00000 0.93419 0.63535 1.00000
  Ni3 Ni 0.00000 0.56581 0.13535 1.00000
  Ni4 Ni 0.00000 0.43419 0.86465 1.00000
  Ni5 Ni 0.50000 0.30898 0.11629 1.00000
  Ni6 Ni 0.50000 0.69102 0.88371 1.00000
  Ni7 Ni 0.50000 0.80898 0.38371 1.00000
  Ni8 Ni 0.50000 0.19102 0.61629 1.00000
  Ni9 Ni 0.00000 0.55987 0.42375 1.00000
  Ni10 Ni 0.00000 0.44013 0.57625 1.00000
  Ni11 Ni 0.00000 0.05987 0.07625 1.00000
  Ni12 Ni 0.00000 0.94013 0.92375 1.00000
  Rh1 Rh 0.00000 0.33615 0.28064 1.00000
  Rh2 Rh 0.00000 0.66385 0.71936 1.00000
  Rh3 Rh 0.00000 0.83615 0.21936 1.00000
  Rh4 Rh 0.00000 0.16385 0.78064 1.00000

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