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Sb2Pb4Au

Alexandria ALEX

Alex-ID: agm096598487 · Space group: Pm (#6)

Basic Information

Formula
Sb2Pb4Au
Alex-ID
agm096598487
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
222.84
ų
Cell a
4.4646
Å
Cell b
6.2279
Å
Cell c
8.0279
Å
α angle
86.68
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2Pb4Au
Sb
2.00 · 28.6%
Pb
4.00 · 57.1%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0753
eV/atom
Formation energy
0.0366
eV/atom
Corrected total energy
-26.0991
eV
Raw total energy
-26.0991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

Pb2Au Sb Pb

Computed at

2025-04-11 12:33:43

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: agm096598487).

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 agm096598487
data_agm096598487
_cell_length_a     4.46465
_cell_length_b     6.22789
_cell_length_c     8.02788
_cell_angle_alpha  86.68345
_cell_angle_beta   90.00569
_cell_angle_gamma  90.00513
_cell_volume       222.84418
_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 0.00002 0.99575 0.98829 1.00000
  Sb2 Sb 0.49999 0.99735 0.47114 1.00000
  Pb1 Pb 0.49998 0.29853 0.78484 1.00000
  Pb2 Pb 0.99999 0.33364 0.39387 1.00000
  Pb3 Pb 0.99998 0.72714 0.67605 1.00000
  Pb4 Pb 0.50002 0.70894 0.15995 1.00000
  Au1 Au 0.00002 0.43866 0.02585 1.00000
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