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Ni5Rh

Alexandria ALEX

Alex-ID: agm005483077 · Space group: P6/mmm (#191)

Basic Information

Formula
Ni5Rh
Alex-ID
agm005483077
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
70.39
ų
Cell a
4.0397
Å
Cell b
4.0397
Å
Cell c
4.9810
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5Rh
Ni
5.00 · 83.3%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1073
eV/atom
Formation energy
0.1073
eV/atom
Corrected total energy
-35.6272
eV
Raw total energy
-35.6272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6266
Total magnetisation
4.7560
μB

Additional Information

Prototype ID

AB5_49_spg191

Decomposition

Rh Ni

Computed at

2023-03-21 15:53:08.178627

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: agm005483077).

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 agm005483077
data_agm005483077
_cell_length_a     4.03970
_cell_length_b     4.03970
_cell_length_c     4.98096
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       70.39492
_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
  Ni1 Ni 0.66667 0.33333 0.75723 1.00000
  Ni2 Ni 0.33333 0.66667 0.75723 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  Ni4 Ni 0.66667 0.33333 0.24277 1.00000
  Ni5 Ni 0.33333 0.66667 0.24277 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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