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K3Pb7Au4

Alexandria ALEX

Alex-ID: agm005702415 · Space group: C2/m (#12)

Basic Information

Formula
K3Pb7Au4
Alex-ID
agm005702415
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
416.80
ų
Cell a
4.8961
Å
Cell b
9.5842
Å
Cell c
9.9741
Å
α angle
69.21
°
β angle
75.79
°
γ angle
75.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Pb7Au4
K
3.00 · 21.4%
Pb
7.00 · 50.0%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
-0.1807
eV/atom
Corrected total energy
-44.9035
eV
Raw total energy
-44.9035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

K(PbAu)2 Pb2Au KPb2Au

Computed at

2023-06-29 16:55:00.655574

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: agm005702415).

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 agm005702415
data_agm005702415
_cell_length_a     4.89606
_cell_length_b     9.58421
_cell_length_c     9.97411
_cell_angle_alpha  69.21239
_cell_angle_beta   75.79224
_cell_angle_gamma  75.20133
_cell_volume       416.80240
_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 0.31152 0.18351 0.19346 1.00000
  K2 K 0.68848 0.81649 0.80654 1.00000
  K3 K 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.31456 0.83719 0.53369 1.00000
  Pb2 Pb 0.49739 0.22039 0.78482 1.00000
  Pb3 Pb 0.84069 0.39630 0.92232 1.00000
  Pb4 Pb 0.68544 0.16281 0.46631 1.00000
  Pb5 Pb 0.15931 0.60370 0.07768 1.00000
  Pb6 Pb 0.00000 0.00000 0.00000 1.00000
  Pb7 Pb 0.50261 0.77961 0.21518 1.00000
  Au1 Au 0.66735 0.44715 0.21816 1.00000
  Au2 Au 0.33265 0.55285 0.78184 1.00000
  Au3 Au 0.87698 0.89657 0.34947 1.00000
  Au4 Au 0.12302 0.10343 0.65053 1.00000
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