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Cu(Pt3Rh4)2

Alexandria ALEX

Alex-ID: agm006010877 · Space group: P-3 (#147)

Basic Information

Formula
Cu(Pt3Rh4)2
Alex-ID
agm006010877
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
243.00
ų
Cell a
5.2259
Å
Cell b
7.3276
Å
Cell c
7.3276
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(Pt3Rh4)2
Cu
1.00 · 6.7%
Pt
6.00 · 40.0%
Rh
8.00 · 53.3%

Energy & Stability

Energy above hull
0.3052
eV/atom
Formation energy
0.2749
eV/atom
Corrected total energy
-95.3759
eV
Raw total energy
-95.3759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.0615
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB6C8_209_spg147

Decomposition

CuPt3 PtRh6 PtRh2

Computed at

2023-08-31 03:26:33.689884

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: agm006010877).

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 agm006010877
data_agm006010877
_cell_length_a     5.22586
_cell_length_b     7.32759
_cell_length_c     7.32759
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.00205
_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 0.49866 0.00000 0.00000 1.00000
  Pt1 Pt 0.59702 0.68504 0.05243 1.00000
  Pt2 Pt 0.59702 0.94757 0.63261 1.00000
  Pt3 Pt 0.59702 0.36739 0.31496 1.00000
  Pt4 Pt 0.40318 0.31523 0.94751 1.00000
  Pt5 Pt 0.40318 0.05249 0.36772 1.00000
  Pt6 Pt 0.40318 0.63228 0.68477 1.00000
  Rh1 Rh 0.91264 0.95335 0.31648 1.00000
  Rh2 Rh 0.91264 0.68352 0.63687 1.00000
  Rh3 Rh 0.91264 0.36313 0.04665 1.00000
  Rh4 Rh 0.08751 0.04660 0.68372 1.00000
  Rh5 Rh 0.08751 0.31628 0.36288 1.00000
  Rh6 Rh 0.08751 0.63712 0.95340 1.00000
  Rh7 Rh 0.76811 0.33333 0.66667 1.00000
  Rh8 Rh 0.23217 0.66667 0.33333 1.00000
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