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HEAS Data Platform · Materials Science Database

Ni6Rh

Alexandria ALEX

Alex-ID: agm005405302 · Space group: Im-3m (#229)

Basic Information

Formula
Ni6Rh
Alex-ID
agm005405302
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
112.82
ų
Cell a
5.2723
Å
Cell b
5.2723
Å
Cell c
5.2723
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni6Rh
Ni
6.00 · 85.7%
Rh
1.00 · 14.3%

Energy & Stability

Energy above hull
1.2219
eV/atom
Formation energy
1.2219
eV/atom
Corrected total energy
-33.5015
eV
Raw total energy
-33.5015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0191
Total magnetisation
5.6751
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

Rh Ni

Computed at

2022-12-15 19:47:30.559188

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: agm005405302).

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 agm005405302
data_agm005405302
_cell_length_a     5.27229
_cell_length_b     5.27229
_cell_length_c     5.27229
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       112.81769
_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 0.25000 0.75000 0.50000 1.00000
  Ni2 Ni 0.50000 0.75000 0.25000 1.00000
  Ni3 Ni 0.25000 0.50000 0.75000 1.00000
  Ni4 Ni 0.75000 0.25000 0.50000 1.00000
  Ni5 Ni 0.50000 0.25000 0.75000 1.00000
  Ni6 Ni 0.75000 0.50000 0.25000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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