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Cu10PdPt4

Alexandria ALEX

Alex-ID: agm005995543 · Space group: I4/m (#87)

Basic Information

Formula
Cu10PdPt4
Alex-ID
agm005995543
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
221.92
ų
Cell a
7.2634
Å
Cell b
6.6138
Å
Cell c
6.6138
Å
α angle
72.45
°
β angle
56.69
°
γ angle
56.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu10PdPt4
Cu
10.00 · 66.7%
Pd
1.00 · 6.7%
Pt
4.00 · 26.7%

Energy & Stability

Energy above hull
0.3360
eV/atom
Formation energy
0.2361
eV/atom
Corrected total energy
-67.6029
eV
Raw total energy
-67.6029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_67_spg87

Decomposition

Cu3Pt Cu6PdPt CuPt

Computed at

2023-08-08 04:01:48.560482

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: agm005995543).

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 agm005995543
data_agm005995543
_cell_length_a     7.26342
_cell_length_b     6.61382
_cell_length_c     6.61382
_cell_angle_alpha  72.45100
_cell_angle_beta   56.69407
_cell_angle_gamma  56.69406
_cell_volume       221.92132
_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 0.25000 0.50000 0.50000 1.00000
  Cu2 Cu 0.58871 0.29327 0.88195 1.00000
  Cu3 Cu 0.11802 0.11805 0.29327 1.00000
  Cu4 Cu 0.52934 0.88195 0.70673 1.00000
  Cu5 Cu 0.76393 0.70673 0.11805 1.00000
  Cu6 Cu 0.41129 0.70673 0.11805 1.00000
  Cu7 Cu 0.75000 0.50000 0.50000 1.00000
  Cu8 Cu 0.23607 0.29327 0.88195 1.00000
  Cu9 Cu 0.47066 0.11805 0.29327 1.00000
  Cu10 Cu 0.88198 0.88195 0.70673 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.32495 0.80894 0.54116 1.00000
  Pt2 Pt 0.86611 0.45884 0.80894 1.00000
  Pt3 Pt 0.13389 0.54116 0.19106 1.00000
  Pt4 Pt 0.67505 0.19106 0.45884 1.00000
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