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Cu6Pt4Au

Alexandria ALEX

Alex-ID: agm003661379 · Space group: I-42m (#121)

Basic Information

Formula
Cu6Pt4Au
Alex-ID
agm003661379
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
167.36
ų
Cell a
6.4835
Å
Cell b
6.4835
Å
Cell c
6.4835
Å
α angle
77.83
°
β angle
127.26
°
γ angle
127.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu6Pt4Au
Cu
6.00 · 54.5%
Pt
4.00 · 36.4%
Au
1.00 · 9.1%

Energy & Stability

Energy above hull
0.4014
eV/atom
Formation energy
0.2895
eV/atom
Corrected total energy
-49.4047
eV
Raw total energy
-49.4047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Cu3Pt CuPt CuAu6

Computed at

2022-04-08 11:08:07.255402

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: agm003661379).

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 agm003661379
data_agm003661379
_cell_length_a     6.48348
_cell_length_b     6.48348
_cell_length_c     6.48348
_cell_angle_alpha  77.83493
_cell_angle_beta   127.25507
_cell_angle_gamma  127.25507
_cell_volume       167.36305
_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 0.74915 0.42974 1.00000
  Cu2 Cu 0.00000 0.42974 0.74915 1.00000
  Cu3 Cu 0.68058 0.25085 0.25085 1.00000
  Cu4 Cu 0.50000 0.00000 0.50000 1.00000
  Cu5 Cu 0.31942 0.57026 0.57026 1.00000
  Cu6 Cu 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.07456 0.57042 1.00000
  Pt2 Pt 0.50414 0.42958 0.42958 1.00000
  Pt3 Pt 0.00000 0.57042 0.07456 1.00000
  Pt4 Pt 0.49586 0.92544 0.92544 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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