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Co6Ni3Rh

Alexandria ALEX

Alex-ID: agm005995873 · Space group: C2/m (#12)

Basic Information

Formula
Co6Ni3Rh
Alex-ID
agm005995873
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.64
ų
Cell a
4.7475
Å
Cell b
6.7078
Å
Cell c
4.7475
Å
α angle
68.88
°
β angle
58.72
°
γ angle
68.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co6Ni3Rh
Co
6.00 · 60.0%
Ni
3.00 · 30.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2055
eV/atom
Formation energy
0.1945
eV/atom
Corrected total energy
-65.5008
eV
Raw total energy
-65.5008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
13.3910
Total magnetisation
13.5509
μB

Additional Information

Prototype ID

AB3C6_277_spg12

Decomposition

Co3Ni CoNi3 Rh

Computed at

2023-09-14 15:01:11

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: agm005995873).

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 agm005995873
data_agm005995873
_cell_length_a     4.74751
_cell_length_b     6.70783
_cell_length_c     4.74751
_cell_angle_alpha  68.87787
_cell_angle_beta   58.71651
_cell_angle_gamma  68.87787
_cell_volume       117.64475
_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 0.93277 0.69382 0.44333 1.00000
  Co2 Co 0.55667 0.30618 0.06723 1.00000
  Co3 Co 0.06723 0.30618 0.55667 1.00000
  Co4 Co 0.44333 0.69382 0.93277 1.00000
  Co5 Co 0.34910 0.93732 0.34910 1.00000
  Co6 Co 0.65090 0.06268 0.65090 1.00000
  Ni1 Ni 0.93233 0.69858 0.93233 1.00000
  Ni2 Ni 0.06767 0.30142 0.06767 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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