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Sb3Pb3Au8

Alexandria ALEX

Alex-ID: agm005688166 · Space group: C2/m (#12)

Basic Information

Formula
Sb3Pb3Au8
Alex-ID
agm005688166
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.98
ų
Cell a
4.6714
Å
Cell b
8.9557
Å
Cell c
9.0637
Å
α angle
69.48
°
β angle
75.07
°
γ angle
74.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb3Pb3Au8
Sb
3.00 · 21.4%
Pb
3.00 · 21.4%
Au
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-0.0511
eV/atom
Corrected total energy
-50.4269
eV
Raw total energy
-50.4269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Sb2Au PbAu2 SbAu

Computed at

2023-06-29 11:18:23.151757

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: agm005688166).

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 agm005688166
data_agm005688166
_cell_length_a     4.67144
_cell_length_b     8.95570
_cell_length_c     9.06367
_cell_angle_alpha  69.47610
_cell_angle_beta   75.06628
_cell_angle_gamma  74.88197
_cell_volume       336.98205
_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 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.67813 0.67233 0.97141 1.00000
  Sb3 Sb 0.32187 0.32767 0.02859 1.00000
  Pb1 Pb 0.29057 0.79757 0.62130 1.00000
  Pb2 Pb 0.70943 0.20243 0.37870 1.00000
  Pb3 Pb 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.11864 0.15068 0.61203 1.00000
  Au2 Au 0.88136 0.84932 0.38797 1.00000
  Au3 Au 0.87494 0.39889 0.85123 1.00000
  Au4 Au 0.12506 0.60111 0.14877 1.00000
  Au5 Au 0.51008 0.66655 0.31329 1.00000
  Au6 Au 0.48992 0.33345 0.68671 1.00000
  Au7 Au 0.36840 0.02334 0.23986 1.00000
  Au8 Au 0.63160 0.97666 0.76014 1.00000
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