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Sb3(PbAu2)2

Alexandria ALEX

Alex-ID: agm005665209 · Space group: C2/c (#15)

Basic Information

Formula
Sb3(PbAu2)2
Alex-ID
agm005665209
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
489.73
ų
Cell a
5.6114
Å
Cell b
9.3625
Å
Cell c
9.3625
Å
α angle
87.36
°
β angle
86.64
°
γ angle
86.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb3(PbAu2)2
Sb
6.00 · 33.3%
Pb
4.00 · 22.2%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0621
eV/atom
Formation energy
-0.0172
eV/atom
Corrected total energy
-66.0965
eV
Raw total energy
-66.0965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0591
eV
DOS at Fermi level
6.1484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1279_spg15

Decomposition

Sb2Au SbPb2Au3

Computed at

2023-06-28 03:52:49.263427

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: agm005665209).

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 agm005665209
data_agm005665209
_cell_length_a     5.61137
_cell_length_b     9.36245
_cell_length_c     9.36245
_cell_angle_alpha  87.36387
_cell_angle_beta   86.64210
_cell_angle_gamma  86.64207
_cell_volume       489.73265
_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 0.94008 0.05514 0.20086 1.00000
  Sb2 Sb 0.55992 0.79914 0.94486 1.00000
  Sb3 Sb 0.05992 0.94486 0.79914 1.00000
  Sb4 Sb 0.44008 0.20086 0.05514 1.00000
  Sb5 Sb 0.25000 0.68586 0.31414 1.00000
  Sb6 Sb 0.75000 0.31414 0.68586 1.00000
  Pb1 Pb 0.38992 0.16577 0.46722 1.00000
  Pb2 Pb 0.11008 0.53278 0.83423 1.00000
  Pb3 Pb 0.61008 0.83423 0.53278 1.00000
  Pb4 Pb 0.88992 0.46722 0.16577 1.00000
  Au1 Au 0.45374 0.94754 0.22399 1.00000
  Au2 Au 0.04626 0.77601 0.05246 1.00000
  Au3 Au 0.54626 0.05246 0.77601 1.00000
  Au4 Au 0.95374 0.22399 0.94754 1.00000
  Au5 Au 0.89619 0.25120 0.41363 1.00000
  Au6 Au 0.60381 0.58637 0.74880 1.00000
  Au7 Au 0.10381 0.74880 0.58637 1.00000
  Au8 Au 0.39619 0.41363 0.25120 1.00000
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