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Co4Ni5Rh2

Alexandria ALEX

Alex-ID: agm005656166 · Space group: C2/m (#12)

Basic Information

Formula
Co4Ni5Rh2
Alex-ID
agm005656166
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.61
ų
Cell a
4.1666
Å
Cell b
4.4825
Å
Cell c
8.8605
Å
α angle
125.14
°
β angle
103.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co4Ni5Rh2
Co
4.00 · 36.4%
Ni
5.00 · 45.5%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1176
eV/atom
Formation energy
0.1095
eV/atom
Corrected total energy
-70.9132
eV
Raw total energy
-70.9131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
15.0582
Total magnetisation
12.1847
μB

Additional Information

Prototype ID

A2B4C5_218_spg12

Decomposition

Co3Ni CoNi3 Rh

Computed at

2023-06-21 13:22:04.957584

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: agm005656166).

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 agm005656166
data_agm005656166
_cell_length_a     4.16656
_cell_length_b     4.48246
_cell_length_c     8.86050
_cell_angle_alpha  125.13733
_cell_angle_beta   103.59869
_cell_angle_gamma  90.00000
_cell_volume       129.61337
_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 0.30387 0.53632 0.60775 1.00000
  Co2 Co 0.96453 0.65510 0.92905 1.00000
  Co3 Co 0.69613 0.46368 0.39225 1.00000
  Co4 Co 0.03547 0.34490 0.07095 1.00000
  Ni1 Ni 0.86814 0.86647 0.73628 1.00000
  Ni2 Ni 0.13186 0.13353 0.26372 1.00000
  Ni3 Ni 0.78858 0.18568 0.57715 1.00000
  Ni4 Ni 0.50000 0.00000 0.00000 1.00000
  Ni5 Ni 0.21142 0.81432 0.42285 1.00000
  Rh1 Rh 0.39879 0.26339 0.79759 1.00000
  Rh2 Rh 0.60121 0.73661 0.20241 1.00000
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