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Sb2Pb2O7

Alexandria ALEX

Alex-ID: agm003229342 · Space group: Ima2 (#46)

Alexandria Database API

Basic Information

Formula
Sb2Pb2O7
Alex-ID
agm003229342
Elements
3
Sites
22
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
321.60
ų
Cell a
7.6474
Å
Cell b
7.6474
Å
Cell c
7.6474
Å
α angle
92.19
°
β angle
117.07
°
γ angle
120.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2Pb2O7
O
14.00 · 63.6%
Pb
4.00 · 18.2%
Sb
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-1.8115
eV/atom
Corrected total energy
-140.5911
eV
Raw total energy
-130.7591
eV

Electronic Structure

Indirect band gap
1.7570
eV
Direct band gap
1.7623
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_9_spg74

Decomposition

Sb2PbO6 PbO

Computed at

2021-12-10 07:40:37.456060

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: agm003229342).

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 agm003229342
data_agm003229342
_cell_length_a     7.64740
_cell_length_b     7.64740
_cell_length_c     7.64740
_cell_angle_alpha  92.19107
_cell_angle_beta   117.07083
_cell_angle_gamma  120.44276
_cell_volume       321.60193
_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
  O1 O 0.10980 0.91829 0.94878 1.00000
  O2 O 0.96950 0.16101 0.05122 1.00000
  O3 O 0.96950 0.41829 0.30849 1.00000
  O4 O 0.10980 0.66101 0.69151 1.00000
  O5 O 0.44945 0.32396 0.30399 1.00000
  O6 O 0.01996 0.14546 0.69601 1.00000
  O7 O 0.01996 0.82396 0.37450 1.00000
  O8 O 0.44945 0.64546 0.62550 1.00000
  O9 O 0.51761 0.32615 0.95922 1.00000
  O10 O 0.36693 0.55839 0.04078 1.00000
  O11 O 0.36693 0.82615 0.30855 1.00000
  O12 O 0.51761 0.05839 0.69145 1.00000
  O13 O 0.89682 0.48940 0.90742 1.00000
  O14 O 0.58199 0.98940 0.09258 1.00000
  Pb1 Pb 0.21483 0.25633 0.45851 1.00000
  Pb2 Pb 0.79782 0.75633 0.54149 1.00000
  Pb3 Pb 0.72799 0.72799 1.00000 1.00000
  Pb4 Pb 0.72799 0.22799 0.50000 1.00000
  Sb1 Sb 0.24079 0.73858 0.00221 1.00000
  Sb2 Sb 0.73638 0.23858 0.99779 1.00000
  Sb3 Sb 0.24114 0.24114 0.00000 1.00000
  Sb4 Sb 0.24114 0.74114 0.50000 1.00000
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