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Co3(NiRh2)2

Alexandria ALEX

Alex-ID: agm005643850 · Space group: C2/m (#12)

Basic Information

Formula
Co3(NiRh2)2
Alex-ID
agm005643850
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.50
ų
Cell a
2.6541
Å
Cell b
6.9089
Å
Cell c
6.5405
Å
α angle
81.45
°
β angle
78.29
°
γ angle
78.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3(NiRh2)2
Co
3.00 · 33.3%
Ni
2.00 · 22.2%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0688
eV/atom
Formation energy
0.0624
eV/atom
Corrected total energy
-61.7829
eV
Raw total energy
-61.7829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2377
Total magnetisation
9.8582
μB

Additional Information

Prototype ID

A2B3C4_844_spg12

Decomposition

Co3Ni CoNi3 Rh

Computed at

2023-06-26 21:51:30.861121

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: agm005643850).

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 agm005643850
data_agm005643850
_cell_length_a     2.65408
_cell_length_b     6.90887
_cell_length_c     6.54047
_cell_angle_alpha  81.45163
_cell_angle_beta   78.29357
_cell_angle_gamma  78.92593
_cell_volume       114.49655
_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 0.37188 0.59371 0.66253 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.62812 0.40629 0.33747 1.00000
  Ni1 Ni 0.29738 0.07247 0.33278 1.00000
  Ni2 Ni 0.70262 0.92753 0.66722 1.00000
  Rh1 Rh 0.33329 0.32643 0.00700 1.00000
  Rh2 Rh 0.66671 0.67357 0.99300 1.00000
  Rh3 Rh 0.04181 0.25923 0.65715 1.00000
  Rh4 Rh 0.95819 0.74077 0.34285 1.00000
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