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K2Pb5Au3

Alexandria ALEX

Alex-ID: agm005619331 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
K2Pb5Au3
Alex-ID
agm005619331
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
574.47
ų
Cell a
4.9573
Å
Cell b
7.9259
Å
Cell c
14.8294
Å
α angle
90.00
°
β angle
99.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pb5Au3
K
4.00 · 20.0%
Pb
10.00 · 50.0%
Au
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.1855
eV/atom
Corrected total energy
-64.8667
eV
Raw total energy
-64.8667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_171_spg36

Decomposition

K(PbAu)2 Pb2Au KPb2Au

Computed at

2023-06-24 14:25:49.302326

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: agm005619331).

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 agm005619331
data_agm005619331
_cell_length_a     4.95733
_cell_length_b     7.92586
_cell_length_c     14.82939
_cell_angle_alpha  90.00000
_cell_angle_beta   99.62189
_cell_angle_gamma  90.00000
_cell_volume       574.46666
_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 0.47922 0.76063 0.95843 1.00000
  K2 K 0.17519 0.72250 0.35038 1.00000
  K3 K 0.82481 0.22250 0.64962 1.00000
  K4 K 0.52078 0.26063 0.04157 1.00000
  Pb1 Pb 0.40277 0.39918 0.80554 1.00000
  Pb2 Pb 0.29281 0.51308 0.58562 1.00000
  Pb3 Pb 0.70719 0.01308 0.41438 1.00000
  Pb4 Pb 0.12230 0.25166 0.24461 1.00000
  Pb5 Pb 0.29521 0.92447 0.59042 1.00000
  Pb6 Pb 0.94718 0.08690 0.89436 1.00000
  Pb7 Pb 0.70479 0.42447 0.40958 1.00000
  Pb8 Pb 0.87770 0.75166 0.75539 1.00000
  Pb9 Pb 0.05282 0.58690 0.10564 1.00000
  Pb10 Pb 0.59723 0.89918 0.19446 1.00000
  Au1 Au 0.77523 0.71748 0.55046 1.00000
  Au2 Au 0.60750 0.52385 0.21500 1.00000
  Au3 Au 0.04688 0.96506 0.09377 1.00000
  Au4 Au 0.22477 0.21748 0.44954 1.00000
  Au5 Au 0.95312 0.46506 0.90623 1.00000
  Au6 Au 0.39250 0.02385 0.78500 1.00000
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