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Cu(PtRh3)2

Alexandria ALEX

Alex-ID: agm005671371 · Space group: C2/c (#15)

Basic Information

Formula
Cu(PtRh3)2
Alex-ID
agm005671371
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
259.62
ų
Cell a
10.1028
Å
Cell b
10.1028
Å
Cell c
13.3626
Å
α angle
27.94
°
β angle
27.94
°
γ angle
27.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(PtRh3)2
Cu
2.00 · 11.1%
Pt
4.00 · 22.2%
Rh
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0940
eV/atom
Formation energy
0.0542
eV/atom
Corrected total energy
-119.9134
eV
Raw total energy
-119.9134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
29.0276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2205_spg15

Decomposition

PtRh6 CuPt

Computed at

2023-07-07 05:50:16.112327

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: agm005671371).

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 agm005671371
data_agm005671371
_cell_length_a     10.10279
_cell_length_b     10.10279
_cell_length_c     13.36256
_cell_angle_alpha  27.93846
_cell_angle_beta   27.93846
_cell_angle_gamma  27.15068
_cell_volume       259.61799
_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 0.16581 0.83419 0.25000 1.00000
  Cu2 Cu 0.83419 0.16581 0.75000 1.00000
  Pt1 Pt 0.83243 0.49542 0.36761 1.00000
  Pt2 Pt 0.50458 0.16757 0.13239 1.00000
  Pt3 Pt 0.16757 0.50458 0.63239 1.00000
  Pt4 Pt 0.49542 0.83243 0.86761 1.00000
  Rh1 Rh 0.49418 0.83517 0.53235 1.00000
  Rh2 Rh 0.16483 0.50582 0.96765 1.00000
  Rh3 Rh 0.50582 0.16483 0.46765 1.00000
  Rh4 Rh 0.83517 0.49418 0.03235 1.00000
  Rh5 Rh 0.83142 0.50502 0.68955 1.00000
  Rh6 Rh 0.49498 0.16858 0.81045 1.00000
  Rh7 Rh 0.16858 0.49498 0.31045 1.00000
  Rh8 Rh 0.50502 0.83142 0.18955 1.00000
  Rh9 Rh 0.83312 0.16133 0.08719 1.00000
  Rh10 Rh 0.83867 0.16688 0.41281 1.00000
  Rh11 Rh 0.16688 0.83867 0.91281 1.00000
  Rh12 Rh 0.16133 0.83312 0.58719 1.00000
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