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CuPdPt5

Alexandria ALEX

Alex-ID: agm005759189 · Space group: C2/c (#15)

Basic Information

Formula
CuPdPt5
Alex-ID
agm005759189
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
229.74
ų
Cell a
5.8761
Å
Cell b
5.8760
Å
Cell c
7.2266
Å
α angle
105.60
°
β angle
105.60
°
γ angle
79.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuPdPt5
Cu
2.00 · 14.3%
Pd
2.00 · 14.3%
Pt
10.00 · 71.4%

Energy & Stability

Energy above hull
0.2519
eV/atom
Formation energy
0.1887
eV/atom
Corrected total energy
-76.9434
eV
Raw total energy
-76.9434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_355_spg15

Decomposition

PdPt4 CuPt

Computed at

2023-07-14 02:04:13.902498

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: agm005759189).

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 agm005759189
data_agm005759189
_cell_length_a     5.87612
_cell_length_b     5.87605
_cell_length_c     7.22658
_cell_angle_alpha  105.60292
_cell_angle_beta   105.60367
_cell_angle_gamma  79.29833
_cell_volume       229.73523
_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 0.27705 0.22295 0.75000 1.00000
  Cu2 Cu 0.72295 0.77705 0.25000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.49480 0.81294 0.85609 1.00000
  Pt2 Pt 0.10437 0.80096 0.56121 1.00000
  Pt3 Pt 0.31293 0.99479 0.35609 1.00000
  Pt4 Pt 0.92775 0.57225 0.75000 1.00000
  Pt5 Pt 0.69903 0.39563 0.93880 1.00000
  Pt6 Pt 0.30097 0.60437 0.06120 1.00000
  Pt7 Pt 0.07225 0.42775 0.25000 1.00000
  Pt8 Pt 0.68707 0.00521 0.64391 1.00000
  Pt9 Pt 0.89563 0.19904 0.43879 1.00000
  Pt10 Pt 0.50520 0.18706 0.14391 1.00000
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