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Co4Ni3Rh2

Alexandria ALEX

Alex-ID: agm005642767 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
Co4Ni3Rh2
Alex-ID
agm005642767
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
222.34
ų
Cell a
3.9640
Å
Cell b
5.0177
Å
Cell c
11.1780
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co4Ni3Rh2
Co
8.00 · 44.4%
Ni
6.00 · 33.3%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1687
eV/atom
Formation energy
0.1600
eV/atom
Corrected total energy
-118.2187
eV
Raw total energy
-118.2187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.8726
Total magnetisation
21.6440
μB

Additional Information

Prototype ID

A2B3C4_794_spg58

Decomposition

Co3Ni CoNi3 Rh

Computed at

2023-06-26 22:20:08.399790

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: agm005642767).

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 agm005642767
data_agm005642767
_cell_length_a     3.96404
_cell_length_b     5.01775
_cell_length_c     11.17805
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.33785
_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 0.50000 0.13831 0.87933 1.00000
  Co2 Co 0.50000 0.86169 0.12067 1.00000
  Co3 Co 0.00000 0.10961 0.20295 1.00000
  Co4 Co 0.00000 0.36169 0.37933 1.00000
  Co5 Co 0.50000 0.60961 0.29705 1.00000
  Co6 Co 0.00000 0.89039 0.79705 1.00000
  Co7 Co 0.00000 0.63831 0.62067 1.00000
  Co8 Co 0.50000 0.39039 0.70295 1.00000
  Ni1 Ni 0.00000 0.38528 0.83123 1.00000
  Ni2 Ni 0.50000 0.88528 0.66877 1.00000
  Ni3 Ni 0.00000 0.61472 0.16877 1.00000
  Ni4 Ni 0.50000 0.11472 0.33123 1.00000
  Ni5 Ni 0.00000 0.00000 0.00000 1.00000
  Ni6 Ni 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.84035 0.40721 1.00000
  Rh2 Rh 0.50000 0.34035 0.09279 1.00000
  Rh3 Rh 0.00000 0.15965 0.59279 1.00000
  Rh4 Rh 0.50000 0.65965 0.90721 1.00000
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