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Cu2PtAu9

Alexandria ALEX

Alex-ID: agm101765656 · Space group: P6/mmm (#191)

Basic Information

Formula
Cu2PtAu9
Alex-ID
agm101765656
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
205.65
ų
Cell a
9.1514
Å
Cell b
9.1514
Å
Cell c
2.8369
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2PtAu9
Cu
2.00 · 16.7%
Pt
1.00 · 8.3%
Au
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1368
eV/atom
Formation energy
0.0791
eV/atom
Corrected total energy
-42.9555
eV
Raw total energy
-42.9555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_576_spg1

Decomposition

CuPt3 CuPt CuAu6

Computed at

2025-05-19 10:03:01

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: agm101765656).

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 agm101765656
data_agm101765656
_cell_length_a     9.15145
_cell_length_b     9.15145
_cell_length_c     2.83689
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.05111
_cell_volume       205.64979
_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 0.83335 0.16665 0.00000 1.00000
  Cu2 Cu 0.16665 0.83335 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.67552 0.32448 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.00000 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000
  Au4 Au 0.67541 0.85086 0.50000 1.00000
  Au5 Au 0.32448 0.67552 0.50000 1.00000
  Au6 Au 0.85086 0.67541 0.50000 1.00000
  Au7 Au 0.32459 0.14914 0.50000 1.00000
  Au8 Au 0.00000 0.50000 0.00000 1.00000
  Au9 Au 0.14914 0.32459 0.50000 1.00000
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