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CoIr2PtRh2

Alexandria ALEX

Alex-ID: agm004746554 · Space group: P2_1/m (#11)

Basic Information

Formula
CoIr2PtRh2
Alex-ID
agm004746554
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
174.76
ų
Cell a
5.3029
Å
Cell b
6.5462
Å
Cell c
5.0848
Å
α angle
98.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoIr2PtRh2
Co
2.00 · 16.7%
Ir
4.00 · 33.3%
Pt
2.00 · 16.7%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2892
eV/atom
Formation energy
0.2425
eV/atom
Corrected total energy
-88.3629
eV
Raw total energy
-88.3629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
19.0932
Total magnetisation
4.6971
μB

Additional Information

Prototype ID

ABC2D2_305_spg11

Decomposition

Co3Pt Ir3Rh4 Ir4Rh3 CoPt2

Computed at

2022-07-11 20:42:38.146527

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: agm004746554).

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 agm004746554
data_agm004746554
_cell_length_a     5.30287
_cell_length_b     6.54618
_cell_length_c     5.08484
_cell_angle_alpha  98.08493
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.75854
_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 0.75000 0.14680 0.68994 1.00000
  Co2 Co 0.25000 0.85320 0.31006 1.00000
  Ir1 Ir 0.25000 0.14723 0.68750 1.00000
  Ir2 Ir 0.25000 0.50117 0.50315 1.00000
  Ir3 Ir 0.75000 0.85277 0.31250 1.00000
  Ir4 Ir 0.75000 0.49883 0.49685 1.00000
  Pt1 Pt 0.25000 0.50904 0.00711 1.00000
  Pt2 Pt 0.75000 0.49096 0.99289 1.00000
  Rh1 Rh 0.49813 0.17791 0.19733 1.00000
  Rh2 Rh 0.00187 0.17791 0.19733 1.00000
  Rh3 Rh 0.99813 0.82209 0.80267 1.00000
  Rh4 Rh 0.50187 0.82209 0.80267 1.00000
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