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Cu3PtAu3

Alexandria ALEX

Alex-ID: agm005950005 · Space group: Cmmm (#65)

Basic Information

Formula
Cu3PtAu3
Alex-ID
agm005950005
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
228.33
ų
Cell a
5.4632
Å
Cell b
5.4632
Å
Cell c
7.6965
Å
α angle
90.00
°
β angle
90.00
°
γ angle
96.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3PtAu3
Cu
6.00 · 42.9%
Pt
2.00 · 14.3%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1887
eV/atom
Formation energy
0.1148
eV/atom
Corrected total energy
-55.1928
eV
Raw total energy
-55.1928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
4.1496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_373_spg65

Decomposition

Cu3Pt CuPt CuAu6

Computed at

2023-08-07 19:12:38.141061

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: agm005950005).

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 agm005950005
data_agm005950005
_cell_length_a     5.46315
_cell_length_b     5.46315
_cell_length_c     7.69651
_cell_angle_alpha  90.00340
_cell_angle_beta   90.00340
_cell_angle_gamma  96.27767
_cell_volume       228.33266
_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 0.27828 0.27828 0.50001 1.00000
  Cu2 Cu 0.24972 0.75028 0.50000 1.00000
  Cu3 Cu 0.75028 0.24972 0.50000 1.00000
  Cu4 Cu 0.23025 0.76975 0.00000 1.00000
  Cu5 Cu 0.76975 0.23025 1.00000 1.00000
  Cu6 Cu 0.72172 0.72172 0.49999 1.00000
  Pt1 Pt 0.30207 0.30207 0.00001 1.00000
  Pt2 Pt 0.69793 0.69793 0.99999 1.00000
  Au1 Au 1.00000 1.00000 0.74503 1.00000
  Au2 Au 0.50000 1.00000 0.25802 1.00000
  Au3 Au 1.00000 0.50000 0.25802 1.00000
  Au4 Au 0.50000 0.00000 0.74198 1.00000
  Au5 Au 0.00000 0.50000 0.74198 1.00000
  Au6 Au 0.00000 0.00000 0.25497 1.00000
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