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PtAu11

Alexandria ALEX

Alex-ID: agm042686972 · Space group: C2/m (#12)

Basic Information

Formula
PtAu11
Alex-ID
agm042686972
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.06
ų
Cell a
6.5313
Å
Cell b
6.5313
Å
Cell c
5.1198
Å
α angle
83.03
°
β angle
96.97
°
γ angle
96.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PtAu11
Pt
1.00 · 8.3%
Au
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
0.0181
eV/atom
Corrected total energy
-41.9215
eV
Raw total energy
-41.9215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB11_31_spg6

Decomposition

PtAu6 Au

Computed at

2024-12-04 09:16:20

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: agm042686972).

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 agm042686972
data_agm042686972
_cell_length_a     6.53131
_cell_length_b     6.53131
_cell_length_c     5.11984
_cell_angle_alpha  83.02703
_cell_angle_beta   96.97297
_cell_angle_gamma  96.62845
_cell_volume       214.05621
_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 0.50000 1.00000
  Au1 Au 0.91783 0.41290 0.24956 1.00000
  Au2 Au 0.08217 0.58710 0.75044 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
  Au4 Au 0.83406 0.83406 0.00000 1.00000
  Au5 Au 0.66855 0.66855 0.50000 1.00000
  Au6 Au 0.75142 0.24858 0.74496 1.00000
  Au7 Au 0.16594 0.16594 0.00000 1.00000
  Au8 Au 0.24858 0.75142 0.25504 1.00000
  Au9 Au 0.33145 0.33145 0.50000 1.00000
  Au10 Au 0.58710 0.08217 0.24956 1.00000
  Au11 Au 0.41290 0.91783 0.75044 1.00000
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