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HEAS Data Platform · Materials Science Database

Co6NiRh2

Alexandria ALEX

Alex-ID: agm005674778 · Space group: Immm (#71)

Basic Information

Formula
Co6NiRh2
Alex-ID
agm005674778
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
116.31
ų
Cell a
4.0842
Å
Cell b
4.7208
Å
Cell c
6.7920
Å
α angle
110.34
°
β angle
107.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co6NiRh2
Co
6.00 · 66.7%
Ni
1.00 · 11.1%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3625
eV/atom
Formation energy
0.3567
eV/atom
Corrected total energy
-60.0191
eV
Raw total energy
-60.0191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
10.8456
Total magnetisation
13.1369
μB

Additional Information

Prototype ID

AB2C6_686_spg71

Decomposition

Co3Ni Co Rh

Computed at

2023-07-06 21:42:50.808141

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: agm005674778).

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 agm005674778
data_agm005674778
_cell_length_a     4.08424
_cell_length_b     4.72076
_cell_length_c     6.79200
_cell_angle_alpha  110.33553
_cell_angle_beta   107.49759
_cell_angle_gamma  90.00000
_cell_volume       116.30893
_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 0.80040 0.53984 0.60080 1.00000
  Co2 Co 0.19960 0.46016 0.39920 1.00000
  Co3 Co 0.19960 0.93905 0.39920 1.00000
  Co4 Co 0.00000 0.24656 0.00000 1.00000
  Co5 Co 1.00000 0.75344 1.00000 1.00000
  Co6 Co 0.80040 0.06095 0.60080 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.60861 0.10861 0.21723 1.00000
  Rh2 Rh 0.39139 0.89139 0.78277 1.00000
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