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Sb(PbAu)2

Alexandria ALEX

Alex-ID: agm003392136 · Space group: C2/m (#12)

Basic Information

Formula
Sb(PbAu)2
Alex-ID
agm003392136
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.70
ų
Cell a
4.5123
Å
Cell b
6.4242
Å
Cell c
9.8370
Å
α angle
83.49
°
β angle
76.74
°
γ angle
69.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb(PbAu)2
Sb
2.00 · 20.0%
Pb
4.00 · 40.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-0.0606
eV/atom
Corrected total energy
-36.7933
eV
Raw total energy
-36.7932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0495
eV
DOS at Fermi level
4.8518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_434_spg12

Decomposition

SbPbAu PbAu

Computed at

2022-02-11 20:45:30.912862

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: agm003392136).

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 agm003392136
data_agm003392136
_cell_length_a     4.51229
_cell_length_b     6.42422
_cell_length_c     9.83696
_cell_angle_alpha  83.48934
_cell_angle_beta   76.74097
_cell_angle_gamma  69.43967
_cell_volume       259.70411
_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 0.80022 0.05805 0.34152 1.00000
  Sb2 Sb 0.19978 0.94195 0.65848 1.00000
  Pb1 Pb 0.30614 0.29598 0.09174 1.00000
  Pb2 Pb 0.46921 0.38002 0.68157 1.00000
  Pb3 Pb 0.69386 0.70402 0.90826 1.00000
  Pb4 Pb 0.53079 0.61998 0.31843 1.00000
  Au1 Au 0.95436 0.19133 0.89996 1.00000
  Au2 Au 0.13709 0.28806 0.43776 1.00000
  Au3 Au 0.04564 0.80867 0.10004 1.00000
  Au4 Au 0.86291 0.71194 0.56224 1.00000
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