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SnBi2PbAu4

Alexandria ALEX

Alex-ID: agm004850737 · Space group: Fmmm (#69)

Basic Information

Formula
SnBi2PbAu4
Alex-ID
agm004850737
Elements
4
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
205.19
ų
Cell a
5.9521
Å
Cell b
5.9521
Å
Cell c
7.0135
Å
α angle
110.33
°
β angle
110.33
°
γ angle
100.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnBi2PbAu4
Sn
1.00 · 12.5%
Bi
2.00 · 25.0%
Pb
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0534
eV/atom
Formation energy
-0.0512
eV/atom
Corrected total energy
-28.9923
eV
Raw total energy
-28.9923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
3.3773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_581_spg69

Decomposition

BiPbAu2 SnBi2Au3 Sn2BiAu3

Computed at

2023-01-29 12:16:52.798020

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: agm004850737).

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 agm004850737
data_agm004850737
_cell_length_a     5.95207
_cell_length_b     5.95207
_cell_length_c     7.01353
_cell_angle_alpha  110.32944
_cell_angle_beta   110.32944
_cell_angle_gamma  100.44267
_cell_volume       205.19366
_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
  Sn1 Sn 0.93774 0.93774 1.00000 1.00000
  Bi1 Bi 0.18688 0.68688 0.50000 1.00000
  Bi2 Bi 0.68688 0.18688 0.50000 1.00000
  Pb1 Pb 0.43721 0.43721 0.00000 1.00000
  Au1 Au 0.93731 0.43770 1.00000 1.00000
  Au2 Au 0.43770 0.93731 1.00000 1.00000
  Au3 Au 0.18024 0.18024 0.48686 1.00000
  Au4 Au 0.69338 0.69338 0.51314 1.00000
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