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Sb2Pb2O7

Alexandria ALEX

Alex-ID: agm005569862 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sb2Pb2O7
Alex-ID
agm005569862
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.19
ų
Cell a
5.8943
Å
Cell b
6.3199
Å
Cell c
6.3199
Å
α angle
114.90
°
β angle
96.21
°
γ angle
96.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2Pb2O7
Sb
2.00 · 18.2%
Pb
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1604
eV/atom
Formation energy
-1.6653
eV/atom
Corrected total energy
-68.6875
eV
Raw total energy
-63.7715
eV

Electronic Structure

Indirect band gap
1.3534
eV
Direct band gap
1.3706
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_127_spg12

Decomposition

Sb2PbO6 PbO

Computed at

2023-06-04 21:57:09.545719

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: agm005569862).

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 agm005569862
data_agm005569862
_cell_length_a     5.89434
_cell_length_b     6.31994
_cell_length_c     6.31994
_cell_angle_alpha  114.89646
_cell_angle_beta   96.21369
_cell_angle_gamma  96.21369
_cell_volume       209.18589
_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
  Sb1 Sb 0.88960 0.25411 0.25411 1.00000
  Sb2 Sb 0.11040 0.74589 0.74589 1.00000
  Pb1 Pb 0.50000 0.30615 0.69385 1.00000
  Pb2 Pb 0.50000 0.69385 0.30615 1.00000
  O1 O 0.28255 0.93222 0.62564 1.00000
  O2 O 0.71745 0.37436 0.06778 1.00000
  O3 O 0.71745 0.06778 0.37436 1.00000
  O4 O 0.28255 0.62564 0.93222 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
  O6 O 0.80599 0.56484 0.56484 1.00000
  O7 O 0.19401 0.43516 0.43516 1.00000
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