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Fe2(NiRh)5

Alexandria ALEX

Alex-ID: agm005651914 · Space group: C2/m (#12)

Basic Information

Formula
Fe2(NiRh)5
Alex-ID
agm005651914
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.80
ų
Cell a
3.6885
Å
Cell b
7.7914
Å
Cell c
5.9090
Å
α angle
98.99
°
β angle
71.81
°
γ angle
76.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2(NiRh)5
Fe
2.00 · 16.7%
Ni
5.00 · 41.7%
Rh
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0629
eV/atom
Formation energy
0.0054
eV/atom
Corrected total energy
-82.5371
eV
Raw total energy
-82.5371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
19.6648
Total magnetisation
10.8337
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

FeRh7 FeNi3 Rh

Computed at

2023-06-18 23:05:07.148462

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: agm005651914).

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 agm005651914
data_agm005651914
_cell_length_a     3.68851
_cell_length_b     7.79139
_cell_length_c     5.90896
_cell_angle_alpha  98.99159
_cell_angle_beta   71.81347
_cell_angle_gamma  76.30789
_cell_volume       151.79624
_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 0.33484 0.50415 0.82617 1.00000
  Fe2 Fe 0.66516 0.49585 0.17383 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.67061 0.74514 0.91364 1.00000
  Ni3 Ni 0.33384 0.00118 0.33114 1.00000
  Ni4 Ni 0.66616 0.99882 0.66886 1.00000
  Ni5 Ni 0.32939 0.25486 0.08636 1.00000
  Rh1 Rh 0.66688 0.25022 0.41602 1.00000
  Rh2 Rh 0.99310 0.25732 0.75647 1.00000
  Rh3 Rh 0.00690 0.74268 0.24353 1.00000
  Rh4 Rh 0.33312 0.74978 0.58398 1.00000
  Rh5 Rh 0.00000 0.00000 0.00000 1.00000
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