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Co6Ni5Rh2

Alexandria ALEX

Alex-ID: agm005656025 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Co6Ni5Rh2
Alex-ID
agm005656025
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
306.64
ų
Cell a
2.5508
Å
Cell b
8.3722
Å
Cell c
14.3589
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co6Ni5Rh2
Co
12.00 · 46.2%
Ni
10.00 · 38.5%
Rh
4.00 · 15.4%

Energy & Stability

Energy above hull
0.1353
eV/atom
Formation energy
0.1261
eV/atom
Corrected total energy
-169.4518
eV
Raw total energy
-169.4518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
28.4688
Total magnetisation
30.2785
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Co3Ni CoNi3 Rh

Computed at

2023-06-19 17:06:20.296776

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: agm005656025).

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 agm005656025
data_agm005656025
_cell_length_a     2.55080
_cell_length_b     8.37217
_cell_length_c     14.35888
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       306.64445
_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 0.00000 0.06164 0.36514 1.00000
  Co2 Co 0.00000 0.93836 0.63486 1.00000
  Co3 Co 0.00000 0.56164 0.13486 1.00000
  Co4 Co 0.00000 0.43836 0.86514 1.00000
  Co5 Co 0.50000 0.30778 0.12212 1.00000
  Co6 Co 0.50000 0.69222 0.87788 1.00000
  Co7 Co 0.50000 0.80778 0.37788 1.00000
  Co8 Co 0.50000 0.19222 0.62212 1.00000
  Co9 Co 0.00000 0.55556 0.42483 1.00000
  Co10 Co 0.00000 0.44444 0.57517 1.00000
  Co11 Co 0.00000 0.05556 0.07517 1.00000
  Co12 Co 0.00000 0.94444 0.92483 1.00000
  Ni1 Ni 0.50000 0.28945 0.45047 1.00000
  Ni2 Ni 0.50000 0.71055 0.54953 1.00000
  Ni3 Ni 0.50000 0.78945 0.04953 1.00000
  Ni4 Ni 0.50000 0.21055 0.95047 1.00000
  Ni5 Ni 0.50000 0.58658 0.27849 1.00000
  Ni6 Ni 0.50000 0.41342 0.72151 1.00000
  Ni7 Ni 0.50000 0.08658 0.22151 1.00000
  Ni8 Ni 0.50000 0.91342 0.77849 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
  Ni10 Ni 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.33017 0.28358 1.00000
  Rh2 Rh 0.00000 0.66983 0.71642 1.00000
  Rh3 Rh 0.00000 0.83017 0.21642 1.00000
  Rh4 Rh 0.00000 0.16983 0.78358 1.00000
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