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Cu2(PdPt)5

Alexandria ALEX

Alex-ID: agm003373471 · Space group: C2/m (#12)

Basic Information

Formula
Cu2(PdPt)5
Alex-ID
agm003373471
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.15
ų
Cell a
3.9152
Å
Cell b
6.2054
Å
Cell c
8.7360
Å
α angle
115.11
°
β angle
90.00
°
γ angle
108.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2(PdPt)5
Cu
2.00 · 16.7%
Pd
5.00 · 41.7%
Pt
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-0.0358
eV/atom
Corrected total energy
-65.1543
eV
Raw total energy
-65.1543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
18.5942
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

CuPd2Pt Pd3Pt2 CuPt

Computed at

2022-02-08 15:56:40.283363

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: agm003373471).

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 agm003373471
data_agm003373471
_cell_length_a     3.91522
_cell_length_b     6.20537
_cell_length_c     8.73603
_cell_angle_alpha  115.10825
_cell_angle_beta   90.00000
_cell_angle_gamma  108.38918
_cell_volume       180.14895
_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 0.08325 0.16650 0.75011 1.00000
  Cu2 Cu 0.91675 0.83350 0.24989 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pd2 Pd 0.66805 0.33610 0.00078 1.00000
  Pd3 Pd 0.57958 0.15915 0.24993 1.00000
  Pd4 Pd 0.42042 0.84085 0.75007 1.00000
  Pd5 Pd 0.33195 0.66390 0.99922 1.00000
  Pt1 Pt 0.16556 0.33112 0.50169 1.00000
  Pt2 Pt 0.74631 0.49262 0.74911 1.00000
  Pt3 Pt 0.25369 0.50738 0.25089 1.00000
  Pt4 Pt 0.83444 0.66888 0.49831 1.00000
  Pt5 Pt 0.00000 0.00000 0.00000 1.00000
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