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Pb2Au3

Alexandria ALEX

Alex-ID: agm005506056 · Space group: Fdd2 (#43)

Basic Information

Formula
Pb2Au3
Alex-ID
agm005506056
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
243.69
ų
Cell a
14.1636
Å
Cell b
12.9754
Å
Cell c
6.1148
Å
α angle
88.14
°
β angle
66.29
°
γ angle
25.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb2Au3
Pb
4.00 · 40.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-0.0196
eV/atom
Corrected total energy
-34.6937
eV
Raw total energy
-34.6937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
2.3776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_127_spg43

Decomposition

PbAu2 PbAu

Computed at

2023-03-20 23:03:05.612920

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: agm005506056).

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 agm005506056
data_agm005506056
_cell_length_a     14.16359
_cell_length_b     12.97538
_cell_length_c     6.11480
_cell_angle_alpha  88.14241
_cell_angle_beta   66.29481
_cell_angle_gamma  25.56278
_cell_volume       243.69223
_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 0.55281 0.28557 0.72667 1.00000
  Pb2 Pb 0.43496 0.72667 0.28557 1.00000
  Pb3 Pb 0.96443 0.69719 0.81504 1.00000
  Pb4 Pb 0.52333 0.81504 0.69719 1.00000
  Au1 Au 0.29735 0.58364 0.40630 1.00000
  Au2 Au 0.71272 0.40630 0.58364 1.00000
  Au3 Au 0.66636 0.95265 0.53728 1.00000
  Au4 Au 0.84370 0.53728 0.95265 1.00000
  Au5 Au 0.00218 0.99782 0.99782 1.00000
  Au6 Au 0.25218 0.24782 0.24782 1.00000
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