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Co2Pt6Rh

Alexandria ALEX

Alex-ID: agm005679104 · Space group: Cmmm (#65)

Basic Information

Formula
Co2Pt6Rh
Alex-ID
agm005679104
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
134.29
ų
Cell a
2.7311
Å
Cell b
4.5221
Å
Cell c
11.4366
Å
α angle
101.40
°
β angle
103.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Pt6Rh
Co
2.00 · 22.2%
Pt
6.00 · 66.7%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
0.0465
eV/atom
Corrected total energy
-57.7089
eV
Raw total energy
-57.7089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
12.8101
Total magnetisation
5.9372
μB

Additional Information

Prototype ID

AB2C6_2176_spg65

Decomposition

Pt3Rh2 CoPt2 Pt

Computed at

2023-07-12 08:36:51.226458

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: agm005679104).

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 agm005679104
data_agm005679104
_cell_length_a     2.73107
_cell_length_b     4.52210
_cell_length_c     11.43661
_cell_angle_alpha  101.40265
_cell_angle_beta   103.81189
_cell_angle_gamma  90.00000
_cell_volume       134.28751
_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 0.35400 0.28867 0.35471 1.00000
  Co2 Co 0.64600 0.93396 0.64529 1.00000
  Pt1 Pt 0.63652 0.17934 0.13695 1.00000
  Pt2 Pt 0.78668 0.50406 0.78626 1.00000
  Pt3 Pt 0.21332 0.71780 0.21374 1.00000
  Pt4 Pt 0.36348 0.04239 0.86305 1.00000
  Pt5 Pt 0.06731 0.39513 0.56724 1.00000
  Pt6 Pt 0.93269 0.82789 0.43276 1.00000
  Rh1 Rh 0.50000 0.61076 1.00000 1.00000
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