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Cu5Pt2Rh

Alexandria ALEX

Alex-ID: agm005833596 · Space group: I4/mmm (#139)

Basic Information

Formula
Cu5Pt2Rh
Alex-ID
agm005833596
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
106.56
ų
Cell a
5.2865
Å
Cell b
5.2865
Å
Cell c
5.2864
Å
α angle
118.61
°
β angle
118.61
°
γ angle
92.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu5Pt2Rh
Cu
5.00 · 62.5%
Pt
2.00 · 25.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0692
eV/atom
Formation energy
-0.0147
eV/atom
Corrected total energy
-40.4449
eV
Raw total energy
-40.4449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.4104
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

Cu3Pt CuPt Rh

Computed at

2023-08-24 10:33:49

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: agm005833596).

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 agm005833596
data_agm005833596
_cell_length_a     5.28654
_cell_length_b     5.28653
_cell_length_c     5.28641
_cell_angle_alpha  118.60704
_cell_angle_beta   118.60709
_cell_angle_gamma  92.43484
_cell_volume       106.56024
_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 0.27802 0.27797 0.50016 1.00000
  Cu2 Cu 0.27799 0.77783 0.00001 1.00000
  Cu3 Cu 0.77782 0.27800 0.99999 1.00000
  Cu4 Cu 0.77784 0.77781 0.49983 1.00000
  Cu5 Cu 0.27790 0.27800 1.00000 1.00000
  Pt1 Pt 0.27774 0.77773 0.50005 1.00000
  Pt2 Pt 0.77770 0.27769 0.49995 1.00000
  Rh1 Rh 0.77798 0.77797 0.00000 1.00000
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