Navigation

HEAS Data Platform · Materials Science Database

AgPb2Au

Alexandria ALEX

Alex-ID: agm003166358 · Space group: Cm (#8)

Basic Information

Formula
AgPb2Au
Alex-ID
agm003166358
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
97.08
ų
Cell a
5.8920
Å
Cell b
5.8920
Å
Cell c
5.2937
Å
α angle
72.51
°
β angle
72.51
°
γ angle
33.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgPb2Au
Pb
2.00 · 50.0%
Au
1.00 · 25.0%
Ag
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1025
eV/atom
Formation energy
0.0348
eV/atom
Corrected total energy
-13.4061
eV
Raw total energy
-13.4061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0726
eV
DOS at Fermi level
1.6808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_16_spg8

Decomposition

Pb2Au Ag

Computed at

2021-12-08 22:45:19

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: agm003166358).

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 agm003166358
data_agm003166358
_cell_length_a     5.89203
_cell_length_b     5.89202
_cell_length_c     5.29373
_cell_angle_alpha  72.50957
_cell_angle_beta   72.50965
_cell_angle_gamma  33.80728
_cell_volume       97.07806
_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
  Pb1 Pb 0.01967 0.01967 0.94465 1.00000
  Pb2 Pb 0.23252 0.23252 0.30031 1.00000
  Au1 Au 0.77286 0.77286 0.78184 1.00000
  Ag1 Ag 0.47495 0.47496 0.47319 1.00000
Get direct link