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CoNi2IrRh

Alexandria ALEX

Alex-ID: agm005010531 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CoNi2IrRh
Alex-ID
agm005010531
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
124.77
ų
Cell a
3.7047
Å
Cell b
5.6999
Å
Cell c
5.9091
Å
α angle
90.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoNi2IrRh
Co
2.00 · 20.0%
Ni
4.00 · 40.0%
Ir
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
0.0395
eV/atom
Corrected total energy
-69.4131
eV
Raw total energy
-69.4131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
14.0041
Total magnetisation
6.7630
μB

Additional Information

Prototype ID

ABCD2_1564_spg11

Decomposition

Ir2Rh5 Co3Ni NiIr CoNi3

Computed at

2022-07-04 05:13:17.999536

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: agm005010531).

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 agm005010531
data_agm005010531
_cell_length_a     3.70474
_cell_length_b     5.69987
_cell_length_c     5.90910
_cell_angle_alpha  90.68256
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       124.77099
_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 0.25000 0.64157 0.04576 1.00000
  Co2 Co 0.75000 0.35843 0.95424 1.00000
  Ni1 Ni 0.75000 0.54575 0.34132 1.00000
  Ni2 Ni 0.25000 0.45425 0.65868 1.00000
  Ni3 Ni 0.75000 0.73895 0.75653 1.00000
  Ni4 Ni 0.25000 0.26105 0.24347 1.00000
  Ir1 Ir 0.25000 0.05251 0.85248 1.00000
  Ir2 Ir 0.75000 0.94749 0.14752 1.00000
  Rh1 Rh 0.25000 0.84009 0.45228 1.00000
  Rh2 Rh 0.75000 0.15991 0.54772 1.00000
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