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Sn2PbAu

Alexandria ALEX

Alex-ID: agm005687537 · Space group: P2_1/m (#11)

Basic Information

Formula
Sn2PbAu
Alex-ID
agm005687537
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
214.22
ų
Cell a
3.5890
Å
Cell b
6.2736
Å
Cell c
9.8286
Å
α angle
104.53
°
β angle
90.00
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2PbAu
Sn
4.00 · 50.0%
Pb
2.00 · 25.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.0541
eV/atom
Corrected total energy
-30.4154
eV
Raw total energy
-30.4154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
2.6906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2929_spg11

Decomposition

Sn2Au Pb

Computed at

2023-07-14 17:57:09.361807

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: agm005687537).

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 agm005687537
data_agm005687537
_cell_length_a     3.58904
_cell_length_b     6.27358
_cell_length_c     9.82861
_cell_angle_alpha  104.53447
_cell_angle_beta   89.99686
_cell_angle_gamma  90.02057
_cell_volume       214.21984
_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 0.77706 0.59660 0.37123 1.00000
  Sn2 Sn 0.27699 0.08763 0.31856 1.00000
  Sn3 Sn 0.27709 0.58950 0.73209 1.00000
  Sn4 Sn 0.77798 0.09842 0.78480 1.00000
  Pb1 Pb 0.77880 0.82055 0.03754 1.00000
  Pb2 Pb 0.27898 0.36527 0.06583 1.00000
  Au1 Au 0.27750 0.89313 0.55641 1.00000
  Au2 Au 0.77707 0.29299 0.54694 1.00000
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