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HEAS Data Platform · Materials Science Database

SnBi2PbO6

Alexandria ALEX

Alex-ID: agm004949136 · Space group: R3 (#146)

Basic Information

Formula
SnBi2PbO6
Alex-ID
agm004949136
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
163.86
ų
Cell a
6.0346
Å
Cell b
6.0334
Å
Cell c
6.2597
Å
α angle
89.99
°
β angle
118.81
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnBi2PbO6
Sn
1.00 · 10.0%
Bi
2.00 · 20.0%
Pb
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
-1.6916
eV/atom
Corrected total energy
-62.1382
eV
Raw total energy
-57.9245
eV

Electronic Structure

Indirect band gap
2.1307
eV
Direct band gap
2.5143
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Bi2O3 Sn2Bi2O7 Sn(PbO2)2

Computed at

2022-07-31 07:14:40.822349

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: agm004949136).

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 agm004949136
data_agm004949136
_cell_length_a     6.03459
_cell_length_b     6.03336
_cell_length_c     6.25973
_cell_angle_alpha  89.98634
_cell_angle_beta   118.80830
_cell_angle_gamma  120.06613
_cell_volume       163.85832
_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 0.99578 0.99753 0.97903 1.00000
  Bi1 Bi 0.58207 0.79023 0.35912 1.00000
  Bi2 Bi 0.59398 0.29664 0.87673 1.00000
  Pb1 Pb 0.03364 0.51623 0.53646 1.00000
  O1 O 0.54933 0.91468 0.68984 1.00000
  O2 O 0.44748 0.10582 0.16027 1.00000
  O3 O 0.83354 0.72660 0.16005 1.00000
  O4 O 0.06923 0.34103 0.16073 1.00000
  O5 O 0.78904 0.63338 0.68978 1.00000
  O6 O 0.07148 0.15552 0.69051 1.00000
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