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Pt3Au5

Alexandria ALEX

Alex-ID: agm005534751 · Space group: P2/m (#10)

Basic Information

Formula
Pt3Au5
Alex-ID
agm005534751
Elements
2
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
138.01
ų
Cell a
2.8279
Å
Cell b
4.9505
Å
Cell c
9.8588
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt3Au5
Pt
3.00 · 37.5%
Au
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0722
eV/atom
Formation energy
0.0675
eV/atom
Corrected total energy
-34.1108
eV
Raw total energy
-34.1108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_47_spg25

Decomposition

PtAu6 Pt

Computed at

2023-05-28 00:37:10.572313

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: agm005534751).

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 agm005534751
data_agm005534751
_cell_length_a     2.82787
_cell_length_b     4.95053
_cell_length_c     9.85879
_cell_angle_alpha  89.99999
_cell_angle_beta   89.99999
_cell_angle_gamma  90.36876
_cell_volume       138.01468
_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
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
  Pt3 Pt 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.74865 0.25112 0.24765 1.00000
  Au2 Au 0.25135 0.74888 0.75235 1.00000
  Au3 Au 0.25135 0.74888 0.24765 1.00000
  Au4 Au 0.00000 0.00000 0.50000 1.00000
  Au5 Au 0.74865 0.25112 0.75235 1.00000
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