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HEAS Data Platform · Materials Science Database

CoNi2Rh5

Alexandria ALEX

Alex-ID: agm005945720 · Space group: I4/mmm (#139)

Basic Information

Formula
CoNi2Rh5
Alex-ID
agm005945720
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
105.84
ų
Cell a
5.2985
Å
Cell b
5.2985
Å
Cell c
5.2985
Å
α angle
90.73
°
β angle
119.58
°
γ angle
119.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoNi2Rh5
Co
1.00 · 12.5%
Ni
2.00 · 25.0%
Rh
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
0.0512
eV/atom
Corrected total energy
-55.0393
eV
Raw total energy
-55.0393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
9.8224
Total magnetisation
5.5364
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

Co3Ni CoNi3 Rh

Computed at

2023-08-24 05:49:44

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: agm005945720).

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 agm005945720
data_agm005945720
_cell_length_a     5.29850
_cell_length_b     5.29850
_cell_length_c     5.29850
_cell_angle_alpha  90.72886
_cell_angle_beta   119.58008
_cell_angle_gamma  119.58008
_cell_volume       105.84083
_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 1.00000 0.22229 0.22229 1.00000
  Ni1 Ni 0.50000 0.22232 0.72232 1.00000
  Ni2 Ni 0.50000 0.72232 0.22232 1.00000
  Rh1 Rh 0.50006 0.72225 0.72225 1.00000
  Rh2 Rh 0.00000 0.22218 0.72225 1.00000
  Rh3 Rh 0.00000 0.72225 0.22218 1.00000
  Rh4 Rh 0.49994 0.22218 0.22218 1.00000
  Rh5 Rh 0.00000 0.72214 0.72214 1.00000
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