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Co3Ni6Rh

Alexandria ALEX

Alex-ID: agm005995887 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Co3Ni6Rh
Alex-ID
agm005995887
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
233.64
ų
Cell a
6.4834
Å
Cell b
6.3584
Å
Cell c
6.4834
Å
α angle
90.00
°
β angle
119.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Ni6Rh
Co
6.00 · 30.0%
Ni
12.00 · 60.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1897
eV/atom
Formation energy
0.1819
eV/atom
Corrected total energy
-123.2149
eV
Raw total energy
-123.2149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
24.7314
Total magnetisation
19.9421
μB

Additional Information

Prototype ID

AB3C6_278_spg36

Decomposition

Co3Ni CoNi3 Rh

Computed at

2023-09-14 09:11:53

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: agm005995887).

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 agm005995887
data_agm005995887
_cell_length_a     6.48342
_cell_length_b     6.35838
_cell_length_c     6.48342
_cell_angle_alpha  90.00000
_cell_angle_beta   119.05334
_cell_angle_gamma  90.00000
_cell_volume       233.64112
_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 0.02899 0.58149 0.33002 1.00000
  Co2 Co 0.33002 0.08149 0.02899 1.00000
  Co3 Co 0.44490 0.60041 0.55510 1.00000
  Co4 Co 0.55510 0.10041 0.44490 1.00000
  Co5 Co 0.97101 0.08149 0.66998 1.00000
  Co6 Co 0.66998 0.58149 0.97101 1.00000
  Ni1 Ni 0.21539 0.90005 0.31138 1.00000
  Ni2 Ni 0.31138 0.40005 0.21539 1.00000
  Ni3 Ni 0.46313 0.72165 0.16686 1.00000
  Ni4 Ni 0.16686 0.22165 0.46313 1.00000
  Ni5 Ni 0.03407 0.69970 0.96593 1.00000
  Ni6 Ni 0.71959 0.34470 0.28041 1.00000
  Ni7 Ni 0.28041 0.84470 0.71959 1.00000
  Ni8 Ni 0.96593 0.19970 0.03407 1.00000
  Ni9 Ni 0.83314 0.72165 0.53687 1.00000
  Ni10 Ni 0.53687 0.22165 0.83314 1.00000
  Ni11 Ni 0.68862 0.90005 0.78461 1.00000
  Ni12 Ni 0.78461 0.40005 0.68862 1.00000
  Rh1 Rh 0.78624 0.96346 0.21376 1.00000
  Rh2 Rh 0.21376 0.46346 0.78624 1.00000
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