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Sb4Pb3Au4

Alexandria ALEX

Alex-ID: agm005693206 · Space group: Amm2 (#38)

Basic Information

Formula
Sb4Pb3Au4
Alex-ID
agm005693206
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
286.84
ų
Cell a
4.8180
Å
Cell b
6.3298
Å
Cell c
10.1711
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb4Pb3Au4
Sb
4.00 · 36.4%
Pb
3.00 · 27.3%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1182
eV/atom
Formation energy
0.0349
eV/atom
Corrected total energy
-40.3403
eV
Raw total energy
-40.3403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
5.0022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_72_spg38

Decomposition

SbPbAu Sb2Au PbAu

Computed at

2023-06-29 22:42:15.572709

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: agm005693206).

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 agm005693206
data_agm005693206
_cell_length_a     4.81800
_cell_length_b     6.32975
_cell_length_c     10.17112
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.36976
_cell_volume       286.84347
_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 0.72913 0.45827 0.50000 1.00000
  Sb2 Sb 0.55289 0.10577 0.00000 1.00000
  Sb3 Sb 0.07927 0.15855 0.75238 1.00000
  Sb4 Sb 0.07927 0.15855 0.24762 1.00000
  Pb1 Pb 0.37257 0.74514 0.33135 1.00000
  Pb2 Pb 0.37257 0.74514 0.66865 1.00000
  Pb3 Pb 0.27131 0.54263 0.00000 1.00000
  Au1 Au 0.71609 0.43217 0.78676 1.00000
  Au2 Au 0.71609 0.43217 0.21324 1.00000
  Au3 Au 0.98491 0.96982 0.50000 1.00000
  Au4 Au 0.92439 0.84878 0.00000 1.00000
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