Cd3Pb2Se4(ClO6)2
Alexandria ALEXAlex-ID: agm010139337 · Space group: P2/c (#13)
Basic Information
Formula
Cd3Pb2Se4(ClO6)2
Alex-ID
agm010139337
Elements
5
Sites
46
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
881.37
ų
Cell a
5.4727
Å
Cell b
10.6547
Å
Cell c
17.1084
Å
α angle
62.07
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cd3Pb2Se4(ClO6)2
Cd
6.00 · 13.0%
Pb
4.00 · 8.7%
Se
8.00 · 17.4%
Cl
4.00 · 8.7%
O
24.00 · 52.2%
Energy & Stability
Energy above hull
0.0045
eV/atom
Formation energy
-1.4470
eV/atom
Corrected total energy
-238.8723
eV
Raw total energy
-222.0174
eV
Electronic Structure
Indirect band gap
3.1677
eV
Direct band gap
3.1677
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B2C3D4E12_1_spg13
Decomposition
Pb3Se2(ClO3)2 Cd2SeCl2O3 CdSeO3
Computed at
2024-10-15 23:54:06.617267
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: agm010139337).
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 agm010139337
data_agm010139337
_cell_length_a 5.47274
_cell_length_b 10.65468
_cell_length_c 17.10841
_cell_angle_alpha 62.06651
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 881.36795
_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
Cd1 Cd 0.68896 0.50000 0.75000 1.00000
Cd2 Cd 0.31104 0.50000 0.25000 1.00000
Cd3 Cd 0.78804 0.49148 0.09302 1.00000
Cd4 Cd 0.78804 0.50852 0.40698 1.00000
Cd5 Cd 0.21196 0.50852 0.90698 1.00000
Cd6 Cd 0.21196 0.49148 0.59302 1.00000
Pb1 Pb 0.24797 0.81455 0.99708 1.00000
Pb2 Pb 0.24797 0.18545 0.50292 1.00000
Pb3 Pb 0.75203 0.18545 0.00292 1.00000
Pb4 Pb 0.75203 0.81455 0.49708 1.00000
Se1 Se 0.74219 0.71790 0.87184 1.00000
Se2 Se 0.74219 0.28210 0.62816 1.00000
Se3 Se 0.25781 0.28210 0.12816 1.00000
Se4 Se 0.25781 0.71790 0.37184 1.00000
Se5 Se 0.74198 0.74599 0.15340 1.00000
Se6 Se 0.74198 0.25401 0.34660 1.00000
Se7 Se 0.25802 0.25401 0.84660 1.00000
Se8 Se 0.25802 0.74599 0.65340 1.00000
Cl1 Cl 0.73715 0.99056 0.92260 1.00000
Cl2 Cl 0.73715 0.00944 0.57740 1.00000
Cl3 Cl 0.26285 0.00944 0.07740 1.00000
Cl4 Cl 0.26285 0.99056 0.42260 1.00000
O1 O 0.82593 0.58665 0.84461 1.00000
O2 O 0.82593 0.41335 0.65539 1.00000
O3 O 0.17407 0.41335 0.15539 1.00000
O4 O 0.17407 0.58665 0.34461 1.00000
O5 O 0.94848 0.66375 0.96049 1.00000
O6 O 0.94848 0.33625 0.53951 1.00000
O7 O 0.05152 0.33625 0.03951 1.00000
O8 O 0.05152 0.66375 0.46049 1.00000
O9 O 0.47121 0.65953 0.92959 1.00000
O10 O 0.47121 0.34047 0.57041 1.00000
O11 O 0.52879 0.34047 0.07041 1.00000
O12 O 0.52879 0.65953 0.42959 1.00000
O13 O 0.53830 0.66459 0.10968 1.00000
O14 O 0.53830 0.33541 0.39032 1.00000
O15 O 0.46170 0.33541 0.89032 1.00000
O16 O 0.46170 0.66459 0.60968 1.00000
O17 O 0.00913 0.66860 0.14115 1.00000
O18 O 0.00913 0.33140 0.35885 1.00000
O19 O 0.99087 0.33140 0.85885 1.00000
O20 O 0.99087 0.66860 0.64115 1.00000
O21 O 0.65159 0.64949 0.26072 1.00000
O22 O 0.65159 0.35051 0.23928 1.00000
O23 O 0.34841 0.35051 0.73928 1.00000
O24 O 0.34841 0.64949 0.76072 1.00000
