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Co2Pt7Rh2

Alexandria ALEX

Alex-ID: agm011844155 · Space group: P-1 (#2)

Basic Information

Formula
Co2Pt7Rh2
Alex-ID
agm011844155
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
161.88
ų
Cell a
4.7589
Å
Cell b
6.1668
Å
Cell c
6.1423
Å
α angle
107.44
°
β angle
97.48
°
γ angle
104.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Pt7Rh2
Co
2.00 · 18.2%
Pt
7.00 · 63.6%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-0.0089
eV/atom
Corrected total energy
-71.6646
eV
Raw total energy
-71.6646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
15.4079
Total magnetisation
7.2111
μB

Additional Information

Prototype ID

A2B2C7_486_spg12

Decomposition

Pt3Rh2 CoPt2

Computed at

2024-07-08 11:20:34.914552

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: agm011844155).

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 agm011844155
data_agm011844155
_cell_length_a     4.75894
_cell_length_b     6.16675
_cell_length_c     6.14232
_cell_angle_alpha  107.43826
_cell_angle_beta   97.47604
_cell_angle_gamma  104.96721
_cell_volume       161.87521
_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 0.91076 0.62837 0.17436 1.00000
  Co2 Co 0.08924 0.37163 0.82564 1.00000
  Pt1 Pt 0.18315 0.71915 0.63064 1.00000
  Pt2 Pt 0.55000 0.19419 0.91000 1.00000
  Pt3 Pt 0.81685 0.28085 0.36936 1.00000
  Pt4 Pt 0.45000 0.80581 0.09000 1.00000
  Pt5 Pt 0.26826 0.09456 0.45572 1.00000
  Pt6 Pt 0.00000 0.00000 0.00000 1.00000
  Pt7 Pt 0.73174 0.90544 0.54428 1.00000
  Rh1 Rh 0.64179 0.54698 0.73768 1.00000
  Rh2 Rh 0.35821 0.45302 0.26232 1.00000
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