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Sb3PbAu3

Alexandria ALEX

Alex-ID: agm005882888 · Space group: P-1 (#2)

Basic Information

Formula
Sb3PbAu3
Alex-ID
agm005882888
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
387.37
ų
Cell a
7.9851
Å
Cell b
8.2536
Å
Cell c
7.8650
Å
α angle
69.13
°
β angle
63.47
°
γ angle
57.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb3PbAu3
Sb
6.00 · 42.9%
Pb
2.00 · 14.3%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-0.0211
eV/atom
Corrected total energy
-52.1103
eV
Raw total energy
-52.1103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0462
eV
DOS at Fermi level
5.5684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_933_spg2

Decomposition

Sb2Au SbPb2Au3 PbAu2

Computed at

2023-08-06 17:38:51.326440

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: agm005882888).

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 agm005882888
data_agm005882888
_cell_length_a     7.98511
_cell_length_b     8.25358
_cell_length_c     7.86495
_cell_angle_alpha  69.12641
_cell_angle_beta   63.46617
_cell_angle_gamma  57.73978
_cell_volume       387.37293
_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
  Sb1 Sb 0.21412 0.64095 0.26724 1.00000
  Sb2 Sb 0.86898 0.25108 0.32966 1.00000
  Sb3 Sb 0.59017 0.96388 0.30505 1.00000
  Sb4 Sb 0.40983 0.03612 0.69495 1.00000
  Sb5 Sb 0.13102 0.74892 0.67034 1.00000
  Sb6 Sb 0.78588 0.35905 0.73276 1.00000
  Pb1 Pb 0.70556 0.68100 0.99623 1.00000
  Pb2 Pb 0.29444 0.31900 0.00377 1.00000
  Au1 Au 0.40440 0.68207 0.83776 1.00000
  Au2 Au 0.73388 0.05914 0.71094 1.00000
  Au3 Au 0.12017 0.42461 0.65888 1.00000
  Au4 Au 0.87983 0.57539 0.34112 1.00000
  Au5 Au 0.26612 0.94086 0.28906 1.00000
  Au6 Au 0.59560 0.31793 0.16224 1.00000
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