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Co2Ni3Rh4

Alexandria ALEX

Alex-ID: agm005674585 · Space group: C2/m (#12)

Basic Information

Formula
Co2Ni3Rh4
Alex-ID
agm005674585
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.39
ų
Cell a
2.6679
Å
Cell b
6.9212
Å
Cell c
6.5908
Å
α angle
104.19
°
β angle
101.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Ni3Rh4
Co
2.00 · 22.2%
Ni
3.00 · 33.3%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0994
eV/atom
Formation energy
0.0942
eV/atom
Corrected total energy
-60.1572
eV
Raw total energy
-60.1572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
13.7798
Total magnetisation
8.5289
μB

Additional Information

Prototype ID

A2B3C4_224_spg12

Decomposition

Co3Ni CoNi3 Rh

Computed at

2023-06-26 21:43:34.773875

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: agm005674585).

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 agm005674585
data_agm005674585
_cell_length_a     2.66792
_cell_length_b     6.92118
_cell_length_c     6.59078
_cell_angle_alpha  104.18730
_cell_angle_beta   101.67724
_cell_angle_gamma  89.99996
_cell_volume       115.38792
_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 0.33471 0.06227 0.66942 1.00000
  Co2 Co 0.66529 0.93773 0.33058 1.00000
  Ni1 Ni 0.85890 0.38659 0.71780 1.00000
  Ni2 Ni 0.14110 0.61341 0.28220 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.51913 0.32043 0.03827 1.00000
  Rh2 Rh 0.81124 0.73536 0.62248 1.00000
  Rh3 Rh 0.48087 0.67957 0.96173 1.00000
  Rh4 Rh 0.18876 0.26464 0.37752 1.00000
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