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Sn3PbAu2

Alexandria ALEX

Alex-ID: agm005670198 · Space group: C2/m (#12)

Basic Information

Formula
Sn3PbAu2
Alex-ID
agm005670198
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.40
ų
Cell a
4.5581
Å
Cell b
10.8122
Å
Cell c
7.8178
Å
α angle
118.51
°
β angle
106.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn3PbAu2
Sn
6.00 · 50.0%
Pb
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-0.1036
eV/atom
Corrected total energy
-45.7861
eV
Raw total energy
-45.7861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
4.5026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2201_spg12

Decomposition

SnPbAu Sn2Au

Computed at

2023-08-25 02:48:32.606564

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: agm005670198).

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 agm005670198
data_agm005670198
_cell_length_a     4.55813
_cell_length_b     10.81218
_cell_length_c     7.81779
_cell_angle_alpha  118.50663
_cell_angle_beta   106.94905
_cell_angle_gamma  90.00019
_cell_volume       319.40121
_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 0.69127 0.01281 0.38253 1.00000
  Sn2 Sn 0.06566 0.65904 0.13133 1.00000
  Sn3 Sn 0.32896 0.48213 0.65792 1.00000
  Sn4 Sn 0.67104 0.51787 0.34208 1.00000
  Sn5 Sn 0.93434 0.34096 0.86867 1.00000
  Sn6 Sn 0.30873 0.98719 0.61747 1.00000
  Pb1 Pb 0.08372 0.16380 0.16743 1.00000
  Pb2 Pb 0.91628 0.83620 0.83257 1.00000
  Au1 Au 0.50936 0.75151 0.01873 1.00000
  Au2 Au 0.49064 0.24849 0.98127 1.00000
  Au3 Au 0.26713 0.69847 0.53425 1.00000
  Au4 Au 0.73287 0.30153 0.46575 1.00000
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