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Fe5Ni5Rh2

Alexandria ALEX

Alex-ID: agm005651924 · Space group: C2/m (#12)

Basic Information

Formula
Fe5Ni5Rh2
Alex-ID
agm005651924
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.93
ų
Cell a
3.6859
Å
Cell b
7.5621
Å
Cell c
5.8117
Å
α angle
71.64
°
β angle
71.51
°
γ angle
75.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5Ni5Rh2
Fe
5.00 · 41.7%
Ni
5.00 · 41.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-0.0255
eV/atom
Corrected total energy
-86.2412
eV
Raw total energy
-86.2412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
11.8275
Total magnetisation
18.1037
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Fe4Rh3 Fe2Rh FeNi3

Computed at

2023-06-18 22:59:58.212677

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: agm005651924).

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 agm005651924
data_agm005651924
_cell_length_a     3.68587
_cell_length_b     7.56214
_cell_length_c     5.81166
_cell_angle_alpha  71.63559
_cell_angle_beta   71.51178
_cell_angle_gamma  75.89468
_cell_volume       143.93159
_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 0.91816 0.75701 0.40666 1.00000
  Fe2 Fe 0.24307 0.76047 0.75339 1.00000
  Fe3 Fe 0.75693 0.23953 0.24661 1.00000
  Fe4 Fe 0.08183 0.24299 0.59334 1.00000
  Fe5 Fe 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.42253 0.24100 0.91395 1.00000
  Ni3 Ni 0.33194 0.99877 0.33735 1.00000
  Ni4 Ni 0.66806 0.00123 0.66265 1.00000
  Ni5 Ni 0.57747 0.75900 0.08605 1.00000
  Rh1 Rh 0.83589 0.50567 0.82254 1.00000
  Rh2 Rh 0.16411 0.49433 0.17746 1.00000
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