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Sr6Cu5PbO13

Alexandria ALEX

Alex-ID: agm010901293 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Sr6Cu5PbO13
Alex-ID
agm010901293
Elements
4
Sites
25
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
351.82
ų
Cell a
3.9043
Å
Cell b
3.9323
Å
Cell c
22.9157
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Cu5PbO13
Sr
6.00 · 24.0%
Cu
5.00 · 20.0%
Pb
1.00 · 4.0%
O
13.00 · 52.0%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-2.0556
eV/atom
Corrected total energy
-150.4920
eV
Raw total energy
-141.3622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.9968
Total magnetisation
-0.0054
μB

Additional Information

Prototype ID

AB5C6D13_1_spg25

Decomposition

SrCuO2 Sr2PbO4 Sr(CuO2)2 PbO

Computed at

2024-11-17 12:24:10.546667

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: agm010901293).

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 agm010901293
data_agm010901293
_cell_length_a     3.90429
_cell_length_b     3.93230
_cell_length_c     22.91572
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       351.82137
_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
  Sr1 Sr 0.00000 0.99414 0.61788 1.00000
  Sr2 Sr 0.00000 0.99414 0.38212 1.00000
  Sr3 Sr 0.00000 0.99485 0.92343 1.00000
  Sr4 Sr 0.00000 0.99485 0.07657 1.00000
  Sr5 Sr 0.00000 0.99553 0.77015 1.00000
  Sr6 Sr 0.00000 0.99553 0.22985 1.00000
  Cu1 Cu 0.50000 0.49666 0.68961 1.00000
  Cu2 Cu 0.50000 0.49666 0.31039 1.00000
  Cu3 Cu 0.50000 0.49538 0.84715 1.00000
  Cu4 Cu 0.50000 0.49538 0.15285 1.00000
  Cu5 Cu 0.50000 0.49493 0.00000 1.00000
  Pb1 Pb 0.50000 0.41208 0.50000 1.00000
  O1 O 0.50000 0.99527 0.84712 1.00000
  O2 O 0.00000 0.49509 0.84741 1.00000
  O3 O 0.50000 0.99527 0.15288 1.00000
  O4 O 0.00000 0.49509 0.15259 1.00000
  O5 O 0.50000 0.51260 0.59138 1.00000
  O6 O 0.50000 0.51260 0.40862 1.00000
  O7 O 0.50000 0.99649 0.69439 1.00000
  O8 O 0.00000 0.49513 0.69533 1.00000
  O9 O 0.50000 0.99649 0.30561 1.00000
  O10 O 0.00000 0.49513 0.30467 1.00000
  O11 O 0.00000 0.09316 0.50000 1.00000
  O12 O 0.50000 0.99479 0.00000 1.00000
  O13 O 0.00000 0.49465 0.00000 1.00000
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