CuPb5Se4(ClO3)4

Alexandria ALEX

Alex-ID: agm005260177 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

CuPb5Se4(ClO3)4

Alex-ID

agm005260177

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

993.60

Å³

Cell a

12.9514

Cell b

12.9514

Cell c

14.4838

α angle

79.40

β angle

79.40

γ angle

24.61

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CuPb5Se4(ClO3)4

2.00 · 3.8%

10.00 · 19.2%

8.00 · 15.4%

24.00 · 46.2%

Energy & Stability

Energy above hull

0.0081

eV/atom

Formation energy

-1.4209

eV/atom

Corrected total energy

-276.2421

Raw total energy

-259.3872

Electronic Structure

Indirect band gap

0.4425

Direct band gap

0.5903

DOS at Fermi level

-0.0153

Total magnetisation

1.8792

μB

Additional Information

Prototype ID

AB4C4D5E12_0_spg15

Decomposition

Pb3Se2(ClO3)2 CuPb2Se2(ClO3)2

Computed at

2023-03-30 02:13:56.391287

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: agm005260177).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005260177
data_agm005260177
_cell_length_a     12.95145
_cell_length_b     12.95145
_cell_length_c     14.48385
_cell_angle_alpha  79.40359
_cell_angle_beta   79.40359
_cell_angle_gamma  24.60828
_cell_volume       993.60120
_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 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.96756 0.81187 0.17700 1.00000
  Pb2 Pb 0.18813 0.03244 0.32300 1.00000
  Pb3 Pb 0.03244 0.18813 0.82300 1.00000
  Pb4 Pb 0.81187 0.96756 0.67700 1.00000
  Pb5 Pb 0.75853 0.70281 0.36887 1.00000
  Pb6 Pb 0.29719 0.24147 0.13113 1.00000
  Pb7 Pb 0.24147 0.29719 0.63113 1.00000
  Pb8 Pb 0.70281 0.75853 0.86887 1.00000
  Pb9 Pb 0.57275 0.42725 0.25000 1.00000
  Pb10 Pb 0.42725 0.57275 0.75000 1.00000
  Se1 Se 0.35395 0.31873 0.32170 1.00000
  Se2 Se 0.68127 0.64605 0.17830 1.00000
  Se3 Se 0.64605 0.68127 0.67830 1.00000
  Se4 Se 0.31873 0.35395 0.82170 1.00000
  Se5 Se 0.97152 0.94033 0.41704 1.00000
  Se6 Se 0.05967 0.02848 0.08296 1.00000
  Se7 Se 0.02848 0.05967 0.58296 1.00000
  Se8 Se 0.94033 0.97152 0.91704 1.00000
  Cl1 Cl 0.20859 0.21288 0.45503 1.00000
  Cl2 Cl 0.78712 0.79141 0.04497 1.00000
  Cl3 Cl 0.79141 0.78712 0.54497 1.00000
  Cl4 Cl 0.21288 0.20859 0.95503 1.00000
  Cl5 Cl 0.41525 0.35610 0.53968 1.00000
  Cl6 Cl 0.64390 0.58475 0.96032 1.00000
  Cl7 Cl 0.58475 0.64390 0.46032 1.00000
  Cl8 Cl 0.35610 0.41525 0.03968 1.00000
  O1 O 0.56995 0.06037 0.25903 1.00000
  O2 O 0.93963 0.43005 0.24097 1.00000
  O3 O 0.43005 0.93963 0.74097 1.00000
  O4 O 0.06037 0.56995 0.75903 1.00000
  O5 O 0.89644 0.98151 0.31077 1.00000
  O6 O 0.01849 0.10356 0.18923 1.00000
  O7 O 0.10356 0.01849 0.68923 1.00000
  O8 O 0.98151 0.89644 0.81077 1.00000
  O9 O 0.08299 0.52855 0.27092 1.00000
  O10 O 0.47145 0.91701 0.22908 1.00000
  O11 O 0.91701 0.47145 0.72908 1.00000
  O12 O 0.52855 0.08299 0.77092 1.00000
  O13 O 0.26830 0.73073 0.39250 1.00000
  O14 O 0.26927 0.73170 0.10750 1.00000
  O15 O 0.73170 0.26927 0.60750 1.00000
  O16 O 0.73073 0.26830 0.89250 1.00000
  O17 O 0.79562 0.21667 0.41344 1.00000
  O18 O 0.78333 0.20438 0.08656 1.00000
  O19 O 0.20438 0.78333 0.58656 1.00000
  O20 O 0.21667 0.79562 0.91344 1.00000
  O21 O 0.35512 0.44633 0.26300 1.00000
  O22 O 0.55367 0.64488 0.23700 1.00000
  O23 O 0.64488 0.55367 0.73700 1.00000
  O24 O 0.44633 0.35512 0.76300 1.00000

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