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CuSb2Pb6Cl7O6

Alexandria ALEX

Alex-ID: agm010921807 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
CuSb2Pb6Cl7O6
Alex-ID
agm010921807
Elements
5
Sites
22
Space group
R3 (#146)
Crystal system
trigonal
Volume
535.64
ų
Cell a
8.3684
Å
Cell b
8.3684
Å
Cell c
8.3684
Å
α angle
75.09
°
β angle
75.09
°
γ angle
75.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSb2Pb6Cl7O6
Cu
1.00 · 4.5%
Sb
2.00 · 9.1%
Pb
6.00 · 27.3%
Cl
7.00 · 31.8%
O
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-1.5531
eV/atom
Corrected total energy
-107.3483
eV
Raw total energy
-103.1346
eV

Electronic Structure

Indirect band gap
2.5105
eV
Direct band gap
2.5105
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1840
μB

Additional Information

Prototype ID

AB2C6D6E7_1_spg146

Decomposition

Pb2Cl2O SbPbClO2 Sb2PbO6 Cu PbCl2

Computed at

2025-03-06 14:35:37

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: agm010921807).

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 agm010921807
data_agm010921807
_cell_length_a     8.36843
_cell_length_b     8.36843
_cell_length_c     8.36843
_cell_angle_alpha  75.08525
_cell_angle_beta   75.08525
_cell_angle_gamma  75.08525
_cell_volume       535.63597
_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
  Cu1 Cu 0.38802 0.38802 0.38802 1.00000
  Sb1 Sb 0.74369 0.74369 0.74369 1.00000
  Sb2 Sb 0.24433 0.24433 0.24433 1.00000
  Pb1 Pb 0.63720 0.15365 0.87021 1.00000
  Pb2 Pb 0.12660 0.36261 0.84814 1.00000
  Pb3 Pb 0.15365 0.87021 0.63720 1.00000
  Pb4 Pb 0.84814 0.12660 0.36261 1.00000
  Pb5 Pb 0.87021 0.63720 0.15365 1.00000
  Pb6 Pb 0.36261 0.84814 0.12660 1.00000
  Cl1 Cl 0.99417 0.99417 0.99417 1.00000
  Cl2 Cl 0.34831 0.55015 0.86451 1.00000
  Cl3 Cl 0.86451 0.34831 0.55015 1.00000
  Cl4 Cl 0.46159 0.17540 0.61116 1.00000
  Cl5 Cl 0.55015 0.86451 0.34831 1.00000
  Cl6 Cl 0.17540 0.61116 0.46159 1.00000
  Cl7 Cl 0.61116 0.46159 0.17540 1.00000
  O1 O 0.62257 0.86965 0.92768 1.00000
  O2 O 0.92768 0.62257 0.86965 1.00000
  O3 O 0.86965 0.92768 0.62257 1.00000
  O4 O 0.14410 0.04316 0.35932 1.00000
  O5 O 0.04316 0.35932 0.14410 1.00000
  O6 O 0.35932 0.14410 0.04316 1.00000
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