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Cu(PdPt)4

Alexandria ALEX

Alex-ID: agm003595313 · Space group: P4_2/nmc (#137)

Basic Information

Formula
Cu(PdPt)4
Alex-ID
agm003595313
Elements
3
Sites
18
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
312.06
ų
Cell a
5.7888
Å
Cell b
5.7888
Å
Cell c
9.3124
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(PdPt)4
Cu
2.00 · 11.1%
Pd
8.00 · 44.4%
Pt
8.00 · 44.4%

Energy & Stability

Energy above hull
0.3386
eV/atom
Formation energy
0.2807
eV/atom
Corrected total energy
-93.5149
eV
Raw total energy
-93.5148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
30.2373
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

AB4C4_204_spg137

Decomposition

Pd3Pt2 Pd2Pt3 CuPt

Computed at

2022-04-04 18:16:59.604394

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: agm003595313).

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 agm003595313
data_agm003595313
_cell_length_a     5.78879
_cell_length_b     5.78879
_cell_length_c     9.31237
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       312.05770
_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 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.74800 0.76021 1.00000
  Pd2 Pd 0.50000 0.25200 0.76021 1.00000
  Pd3 Pd 0.74800 0.50000 0.23979 1.00000
  Pd4 Pd 0.25200 0.50000 0.23979 1.00000
  Pd5 Pd 0.24800 0.00000 0.26021 1.00000
  Pd6 Pd 0.75200 0.00000 0.26021 1.00000
  Pd7 Pd 0.00000 0.24800 0.73979 1.00000
  Pd8 Pd 0.00000 0.75200 0.73979 1.00000
  Pt1 Pt 0.21540 0.50000 0.94064 1.00000
  Pt2 Pt 0.78460 0.50000 0.94064 1.00000
  Pt3 Pt 0.50000 0.78460 0.05936 1.00000
  Pt4 Pt 0.50000 0.21540 0.05936 1.00000
  Pt5 Pt 0.00000 0.71540 0.44064 1.00000
  Pt6 Pt 0.00000 0.28460 0.44064 1.00000
  Pt7 Pt 0.28460 0.00000 0.55936 1.00000
  Pt8 Pt 0.71540 0.00000 0.55936 1.00000
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