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Ba2SnPbAu6

Alexandria ALEX

Alex-ID: agm004929162 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Ba2SnPbAu6
Alex-ID
agm004929162
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
313.66
ų
Cell a
7.6265
Å
Cell b
7.6265
Å
Cell c
7.6265
Å
α angle
60.00
°
β angle
60.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SnPbAu6
Ba
2.00 · 20.0%
Sn
1.00 · 10.0%
Pb
1.00 · 10.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2208
eV/atom
Formation energy
-0.2959
eV/atom
Corrected total energy
-34.1794
eV
Raw total energy
-34.1794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.0280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Ba2Sn3PbAu4 BaAu5 BaAu2 Pb2Au

Computed at

2023-01-15 15:46:20.700429

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: agm004929162).

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 agm004929162
data_agm004929162
_cell_length_a     7.62649
_cell_length_b     7.62649
_cell_length_c     7.62651
_cell_angle_alpha  59.99985
_cell_angle_beta   59.99984
_cell_angle_gamma  89.99956
_cell_volume       313.66084
_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
  Ba1 Ba 0.25000 0.75000 0.50000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.24590 0.75410 1.00000 1.00000
  Au2 Au 0.75408 0.75408 1.00000 1.00000
  Au3 Au 0.24591 0.24591 0.50818 1.00000
  Au4 Au 0.75410 0.24590 0.00000 1.00000
  Au5 Au 0.24592 0.24592 0.00000 1.00000
  Au6 Au 0.75409 0.75409 0.49182 1.00000
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