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Cu5Pd2Pt5

Alexandria ALEX

Alex-ID: agm003373472 · Space group: C2/m (#12)

Basic Information

Formula
Cu5Pd2Pt5
Alex-ID
agm003373472
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.81
ų
Cell a
3.8473
Å
Cell b
6.0494
Å
Cell c
8.6390
Å
α angle
114.90
°
β angle
90.00
°
γ angle
108.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu5Pd2Pt5
Cu
5.00 · 41.7%
Pd
2.00 · 16.7%
Pt
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-0.0608
eV/atom
Corrected total energy
-62.3550
eV
Raw total energy
-62.3550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

CuPd2Pt CuPt

Computed at

2022-02-08 16:00:42.466590

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: agm003373472).

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 agm003373472
data_agm003373472
_cell_length_a     3.84733
_cell_length_b     6.04943
_cell_length_c     8.63899
_cell_angle_alpha  114.89619
_cell_angle_beta   90.00000
_cell_angle_gamma  108.54149
_cell_volume       170.80610
_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 0.16868 0.33736 0.49803 1.00000
  Cu2 Cu 0.75122 0.50243 0.74605 1.00000
  Cu3 Cu 0.24878 0.49757 0.25395 1.00000
  Cu4 Cu 0.83132 0.66264 0.50197 1.00000
  Cu5 Cu 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.08566 0.17133 0.74602 1.00000
  Pd2 Pd 0.91434 0.82867 0.25398 1.00000
  Pt1 Pt 0.50000 0.00000 0.50000 1.00000
  Pt2 Pt 0.66400 0.32801 0.99964 1.00000
  Pt3 Pt 0.59163 0.18325 0.25711 1.00000
  Pt4 Pt 0.40837 0.81675 0.74289 1.00000
  Pt5 Pt 0.33600 0.67199 0.00036 1.00000
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