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Cu6PtRh2

Alexandria ALEX

Alex-ID: agm005708067 · Space group: C2/c (#15)

Basic Information

Formula
Cu6PtRh2
Alex-ID
agm005708067
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
237.39
ų
Cell a
6.7824
Å
Cell b
6.5315
Å
Cell c
6.5315
Å
α angle
84.61
°
β angle
114.77
°
γ angle
114.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu6PtRh2
Cu
12.00 · 66.7%
Pt
2.00 · 11.1%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1249
eV/atom
Formation energy
0.0853
eV/atom
Corrected total energy
-89.9659
eV
Raw total energy
-89.9659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
11.8150
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_654_spg15

Decomposition

Cu3Pt Cu Rh

Computed at

2023-07-07 00:40:38.262968

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: agm005708067).

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 agm005708067
data_agm005708067
_cell_length_a     6.78243
_cell_length_b     6.53147
_cell_length_c     6.53146
_cell_angle_alpha  84.61343
_cell_angle_beta   114.76641
_cell_angle_gamma  114.76642
_cell_volume       237.38979
_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
  Cu1 Cu 0.46312 0.42405 0.67789 1.00000
  Cu2 Cu 0.03688 0.32211 0.57595 1.00000
  Cu3 Cu 0.53688 0.57595 0.32211 1.00000
  Cu4 Cu 0.96312 0.67789 0.42405 1.00000
  Cu5 Cu 0.86953 0.90917 0.65758 1.00000
  Cu6 Cu 0.63047 0.34242 0.09083 1.00000
  Cu7 Cu 0.13047 0.09083 0.34242 1.00000
  Cu8 Cu 0.36953 0.65758 0.90917 1.00000
  Cu9 Cu 0.20561 0.25170 0.98665 1.00000
  Cu10 Cu 0.29439 0.01335 0.74830 1.00000
  Cu11 Cu 0.79439 0.74830 0.01335 1.00000
  Cu12 Cu 0.70561 0.98665 0.25170 1.00000
  Pt1 Pt 0.25000 0.88293 0.11707 1.00000
  Pt2 Pt 0.75000 0.11707 0.88293 1.00000
  Rh1 Rh 0.08615 0.46001 0.21214 1.00000
  Rh2 Rh 0.41385 0.78786 0.53999 1.00000
  Rh3 Rh 0.91385 0.53999 0.78786 1.00000
  Rh4 Rh 0.58615 0.21214 0.46001 1.00000
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