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Co3(NiRh)2

Alexandria ALEX

Alex-ID: agm005550751 · Space group: C2/m (#12)

Basic Information

Formula
Co3(NiRh)2
Alex-ID
agm005550751
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
84.78
ų
Cell a
4.4594
Å
Cell b
4.4603
Å
Cell c
6.8566
Å
α angle
70.75
°
β angle
122.94
°
γ angle
132.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3(NiRh)2
Co
3.00 · 42.9%
Ni
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0479
eV/atom
Formation energy
0.0397
eV/atom
Corrected total energy
-47.3644
eV
Raw total energy
-47.3644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
9.8346
Total magnetisation
8.4535
μB

Additional Information

Prototype ID

A2B2C3_196_spg12

Decomposition

Co3Ni CoNi3 Rh

Computed at

2023-06-12 02:02:26.089867

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: agm005550751).

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 agm005550751
data_agm005550751
_cell_length_a     4.45941
_cell_length_b     4.46031
_cell_length_c     6.85665
_cell_angle_alpha  70.75118
_cell_angle_beta   122.94190
_cell_angle_gamma  132.10843
_cell_volume       84.77675
_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 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.57307 0.28425 0.85870 1.00000
  Co3 Co 0.42693 0.71575 0.14130 1.00000
  Ni1 Ni 0.28104 0.14699 0.42572 1.00000
  Ni2 Ni 0.71896 0.85301 0.57428 1.00000
  Rh1 Rh 0.85141 0.42758 0.27889 1.00000
  Rh2 Rh 0.14859 0.57242 0.72111 1.00000
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