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Cu3(PtAu)2

Alexandria ALEX

Alex-ID: agm003304557 · Space group: C2/m (#12)

Basic Information

Formula
Cu3(PtAu)2
Alex-ID
agm003304557
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.66
ų
Cell a
2.8216
Å
Cell b
6.1002
Å
Cell c
7.1963
Å
α angle
113.32
°
β angle
101.50
°
γ angle
103.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3(PtAu)2
Cu
3.00 · 42.9%
Pt
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
-0.0101
eV/atom
Corrected total energy
-31.2810
eV
Raw total energy
-31.2810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_157_spg12

Decomposition

Cu3Pt CuPt CuAu6

Computed at

2022-01-23 08:40:38.773612

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: agm003304557).

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 agm003304557
data_agm003304557
_cell_length_a     2.82162
_cell_length_b     6.10019
_cell_length_c     7.19628
_cell_angle_alpha  113.31834
_cell_angle_beta   101.49768
_cell_angle_gamma  103.33612
_cell_volume       104.66267
_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 0.85974 0.43006 0.29030 1.00000
  Cu3 Cu 0.14026 0.56994 0.70970 1.00000
  Pt1 Pt 0.70588 0.83951 0.57343 1.00000
  Pt2 Pt 0.29412 0.16049 0.42657 1.00000
  Au1 Au 0.56909 0.27915 0.86125 1.00000
  Au2 Au 0.43091 0.72085 0.13875 1.00000
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