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KPbAu

Alexandria ALEX

Alex-ID: agm017321611 · Space group: C2/m (#12)

Basic Information

Formula
KPbAu
Alex-ID
agm017321611
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.21
ų
Cell a
4.9341
Å
Cell b
6.3296
Å
Cell c
6.7172
Å
α angle
99.29
°
β angle
111.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPbAu
K
2.00 · 33.3%
Pb
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-0.2449
eV/atom
Corrected total energy
-17.6453
eV
Raw total energy
-17.6453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1240
eV
DOS at Fermi level
2.2038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1740_spg12

Decomposition

K3Pb4Au K3PbAu5 KPb2Au

Computed at

2025-04-15 18:29:11

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: agm017321611).

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 agm017321611
data_agm017321611
_cell_length_a     4.93409
_cell_length_b     6.32962
_cell_length_c     6.71717
_cell_angle_alpha  99.28705
_cell_angle_beta   111.51349
_cell_angle_gamma  89.99716
_cell_volume       192.20983
_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 0.37332 0.65152 0.74671 1.00000
  K2 K 0.62668 0.34848 0.25329 1.00000
  Pb1 Pb 0.91697 0.17789 0.83358 1.00000
  Pb2 Pb 0.08303 0.82211 0.16642 1.00000
  Au1 Au 0.29826 0.11210 0.59637 1.00000
  Au2 Au 0.70174 0.88790 0.40363 1.00000
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