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Cu5PtAu

Alexandria ALEX

Alex-ID: agm005759158 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Cu5PtAu
Alex-ID
agm005759158
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
102.43
ų
Cell a
4.5515
Å
Cell b
4.5515
Å
Cell c
5.2707
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu5PtAu
Cu
5.00 · 71.4%
Pt
1.00 · 14.3%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1670
eV/atom
Formation energy
0.1055
eV/atom
Corrected total energy
-29.4269
eV
Raw total energy
-29.4269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0738
eV
DOS at Fermi level
2.7871
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_730_spg65

Decomposition

Cu2Au5 Cu9Pt2Au Cu

Computed at

2023-07-14 01:10:58.703086

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: agm005759158).

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 agm005759158
data_agm005759158
_cell_length_a     4.55155
_cell_length_b     4.55155
_cell_length_c     5.27070
_cell_angle_alpha  90.00174
_cell_angle_beta   90.00220
_cell_angle_gamma  110.26142
_cell_volume       102.43441
_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 0.50000 0.99998 0.25279 1.00000
  Cu2 Cu 0.99998 0.50000 0.25279 1.00000
  Cu3 Cu 0.00000 0.00000 0.50000 1.00000
  Cu4 Cu 0.00002 0.50000 0.74721 1.00000
  Cu5 Cu 0.50001 0.00002 0.74721 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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