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Co5(NiRh)3

Alexandria ALEX

Alex-ID: agm005683746 · Space group: P-62m (#189)

Basic Information

Formula
Co5(NiRh)3
Alex-ID
agm005683746
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
146.86
ų
Cell a
2.5666
Å
Cell b
8.1283
Å
Cell c
8.1283
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co5(NiRh)3
Co
5.00 · 45.5%
Ni
3.00 · 27.3%
Rh
3.00 · 27.3%

Energy & Stability

Energy above hull
0.5088
eV/atom
Formation energy
0.5003
eV/atom
Corrected total energy
-69.5220
eV
Raw total energy
-69.5220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1874
Total magnetisation
13.1430
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

Co3Ni CoNi3 Rh

Computed at

2023-06-22 22:44:11.121811

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: agm005683746).

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 agm005683746
data_agm005683746
_cell_length_a     2.56664
_cell_length_b     8.12831
_cell_length_c     8.12829
_cell_angle_alpha  119.99980
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00018
_cell_volume       146.85719
_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
  Co1 Co 0.50000 0.66667 0.33333 1.00000
  Co2 Co 0.50000 0.33333 0.66667 1.00000
  Co3 Co 0.50000 0.33137 0.00000 1.00000
  Co4 Co 0.50000 0.66863 0.66863 1.00000
  Co5 Co 0.50000 0.00000 0.33137 1.00000
  Ni1 Ni 0.50000 0.83931 0.00000 1.00000
  Ni2 Ni 0.50000 0.16069 0.16069 1.00000
  Ni3 Ni 0.50000 1.00000 0.83931 1.00000
  Rh1 Rh 0.00000 0.58594 1.00000 1.00000
  Rh2 Rh 1.00000 1.00000 0.58594 1.00000
  Rh3 Rh 1.00000 0.41406 0.41406 1.00000
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