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Sn3Pb6Au

Alexandria ALEX

Alex-ID: agm006015451 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Sn3Pb6Au
Alex-ID
agm006015451
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
594.21
ų
Cell a
6.6989
Å
Cell b
9.2240
Å
Cell c
9.6207
Å
α angle
91.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn3Pb6Au
Sn
6.00 · 30.0%
Pb
12.00 · 60.0%
Au
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
0.0246
eV/atom
Corrected total energy
-74.5789
eV
Raw total energy
-74.5789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
10.4165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_353_spg14

Decomposition

Sn2Au Sn Pb

Computed at

2023-09-22 02:30:51

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: agm006015451).

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 agm006015451
data_agm006015451
_cell_length_a     6.69891
_cell_length_b     9.22400
_cell_length_c     9.62070
_cell_angle_alpha  91.68204
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       594.21386
_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 0.24575 0.49029 0.26608 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Sn3 Sn 0.75425 0.50971 0.73392 1.00000
  Sn4 Sn 0.25425 0.99029 0.76608 1.00000
  Sn5 Sn 0.00000 0.00000 0.50000 1.00000
  Sn6 Sn 0.74575 0.00971 0.23392 1.00000
  Pb1 Pb 0.90196 0.31957 0.06758 1.00000
  Pb2 Pb 0.88247 0.32601 0.42771 1.00000
  Pb3 Pb 0.72791 0.14740 0.75944 1.00000
  Pb4 Pb 0.27209 0.85260 0.24056 1.00000
  Pb5 Pb 0.11753 0.67399 0.57229 1.00000
  Pb6 Pb 0.09804 0.68043 0.93242 1.00000
  Pb7 Pb 0.59804 0.81957 0.56758 1.00000
  Pb8 Pb 0.61753 0.82601 0.92771 1.00000
  Pb9 Pb 0.77209 0.64740 0.25944 1.00000
  Pb10 Pb 0.22791 0.35260 0.74056 1.00000
  Pb11 Pb 0.38247 0.17399 0.07229 1.00000
  Pb12 Pb 0.40196 0.18043 0.43242 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
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