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Cu5(Pt2Rh)2

Alexandria ALEX

Alex-ID: agm005683603 · Space group: P2/m (#10)

Basic Information

Formula
Cu5(Pt2Rh)2
Alex-ID
agm005683603
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
155.60
ų
Cell a
2.6834
Å
Cell b
6.6144
Å
Cell c
8.7888
Å
α angle
85.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu5(Pt2Rh)2
Cu
5.00 · 45.5%
Pt
4.00 · 36.4%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1521
eV/atom
Formation energy
0.0488
eV/atom
Corrected total energy
-59.3177
eV
Raw total energy
-59.3177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.5088
Total magnetisation
-0.0031
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Cu3Pt CuPt Rh

Computed at

2023-06-21 12:50:27.705064

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: agm005683603).

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 agm005683603
data_agm005683603
_cell_length_a     2.68335
_cell_length_b     6.61443
_cell_length_c     8.78878
_cell_angle_alpha  85.95098
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       155.60132
_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 0.00000 0.43425 0.28333 1.00000
  Cu2 Cu 0.00000 0.79362 0.16437 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Cu4 Cu 0.00000 0.20638 0.83563 1.00000
  Cu5 Cu 0.00000 0.56575 0.71667 1.00000
  Pt1 Pt 0.50000 0.30256 0.56065 1.00000
  Pt2 Pt 0.50000 0.83172 0.90242 1.00000
  Pt3 Pt 0.50000 0.69744 0.43935 1.00000
  Pt4 Pt 0.50000 0.16828 0.09758 1.00000
  Rh1 Rh 0.00000 0.94229 0.64015 1.00000
  Rh2 Rh 0.00000 0.05771 0.35985 1.00000
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