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HEAS Data Platform · Materials Science Database

Co2Ni6Rh

Alexandria ALEX

Alex-ID: agm005652500 · Space group: Immm (#71)

Basic Information

Formula
Co2Ni6Rh
Alex-ID
agm005652500
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
106.63
ų
Cell a
4.1344
Å
Cell b
6.9842
Å
Cell c
5.4871
Å
α angle
129.53
°
β angle
112.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Ni6Rh
Co
2.00 · 22.2%
Ni
6.00 · 66.7%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1876
eV/atom
Formation energy
0.1806
eV/atom
Corrected total energy
-54.6773
eV
Raw total energy
-54.6773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.5249
Total magnetisation
8.4580
μB

Additional Information

Prototype ID

AB2C6_678_spg71

Decomposition

CoNi3 Rh

Computed at

2023-07-06 20:50:21.589760

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: agm005652500).

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 agm005652500
data_agm005652500
_cell_length_a     4.13444
_cell_length_b     6.98421
_cell_length_c     5.48708
_cell_angle_alpha  129.52558
_cell_angle_beta   112.13931
_cell_angle_gamma  90.00000
_cell_volume       106.63437
_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 0.33991 0.33978 0.67955 1.00000
  Co2 Co 0.66009 0.66022 0.32045 1.00000
  Ni1 Ni 0.83055 0.14749 0.66094 1.00000
  Ni2 Ni 0.16945 0.48654 0.33906 1.00000
  Ni3 Ni 0.16945 0.85251 0.33906 1.00000
  Ni4 Ni 0.50000 0.19765 0.00000 1.00000
  Ni5 Ni 0.83055 0.51346 0.66094 1.00000
  Ni6 Ni 0.50000 0.80235 1.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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