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K(Pb3Au)2

Alexandria ALEX

Alex-ID: agm097750003 · Space group: P1 (#1)

Basic Information

Formula
K(Pb3Au)2
Alex-ID
agm097750003
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
286.85
ų
Cell a
5.7410
Å
Cell b
6.2811
Å
Cell c
8.5285
Å
α angle
88.60
°
β angle
78.15
°
γ angle
106.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Pb3Au)2
K
1.00 · 11.1%
Pb
6.00 · 66.7%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
-0.0607
eV/atom
Corrected total energy
-30.4535
eV
Raw total energy
-30.4535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_655_spg12

Decomposition

Pb2Au KPb2Au Pb

Computed at

2025-04-07 01:55:31

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: agm097750003).

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 agm097750003
data_agm097750003
_cell_length_a     5.74097
_cell_length_b     6.28113
_cell_length_c     8.52848
_cell_angle_alpha  88.59888
_cell_angle_beta   78.14941
_cell_angle_gamma  106.87975
_cell_volume       286.84981
_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
  K1 K 0.84957 0.81164 0.02320 1.00000
  Pb1 Pb 0.35344 0.37274 0.84748 1.00000
  Pb2 Pb 0.54915 0.48480 0.43155 1.00000
  Pb3 Pb 0.11144 0.41310 0.23110 1.00000
  Pb4 Pb 0.97007 0.51054 0.64408 1.00000
  Pb5 Pb 0.30591 0.93989 0.31265 1.00000
  Pb6 Pb 0.49465 0.90902 0.72504 1.00000
  Au1 Au 0.78113 0.99868 0.39862 1.00000
  Au2 Au 0.08465 0.05958 0.63625 1.00000
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