K6CdPb8
Alexandria ALEXAlex-ID: agm006233264 · Space group: C2/m (#12)
Basic Information
Formula
K6CdPb8
Alex-ID
agm006233264
Elements
3
Sites
45
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,739.57
ų
Cell a
15.0439
Å
Cell b
15.0439
Å
Cell c
18.9411
Å
α angle
63.92
°
β angle
63.92
°
γ angle
27.06
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K6CdPb8
K
18.00 · 40.0%
Cd
3.00 · 6.7%
Pb
24.00 · 53.3%
Energy & Stability
Energy above hull
0.0069
eV/atom
Formation energy
-0.2018
eV/atom
Corrected total energy
-120.6926
eV
Raw total energy
-120.6926
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
6.1043
Total magnetisation
0.0002
μB
Additional Information
Prototype ID
AB6C8_12_spg12
Decomposition
KCd11 KPb2 KPb
Computed at
2024-11-05 02:29:57
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: agm006233264).
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 agm006233264
data_agm006233264
_cell_length_a 15.04387
_cell_length_b 15.04387
_cell_length_c 18.94112
_cell_angle_alpha 63.92191
_cell_angle_beta 63.92191
_cell_angle_gamma 27.06280
_cell_volume 1739.57092
_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
K1 K 0.42788 0.42788 0.44671 1.00000
K2 K 0.72659 0.72659 0.47308 1.00000
K3 K 0.91266 0.91266 0.60967 1.00000
K4 K 0.08734 0.08734 0.39033 1.00000
K5 K 0.48803 0.48803 0.21528 1.00000
K6 K 0.04361 0.04361 0.86972 1.00000
K7 K 0.95639 0.95639 0.13028 1.00000
K8 K 0.21151 0.21151 0.00221 1.00000
K9 K 0.18770 0.18770 0.81305 1.00000
K10 K 0.07811 0.07811 0.19181 1.00000
K11 K 0.78849 0.78849 0.99779 1.00000
K12 K 0.81230 0.81230 0.18695 1.00000
K13 K 0.92189 0.92189 0.80819 1.00000
K14 K 0.57212 0.57212 0.55329 1.00000
K15 K 0.24988 0.24988 0.30972 1.00000
K16 K 0.51197 0.51197 0.78472 1.00000
K17 K 0.27341 0.27341 0.52692 1.00000
K18 K 0.75012 0.75012 0.69028 1.00000
Cd1 Cd 0.63240 0.63240 0.11083 1.00000
Cd2 Cd 0.50000 0.50000 0.00000 1.00000
Cd3 Cd 0.36760 0.36760 0.88917 1.00000
Pb1 Pb 0.37008 0.90675 0.66621 1.00000
Pb2 Pb 0.04747 0.04747 0.65798 1.00000
Pb3 Pb 0.84624 0.84624 0.48725 1.00000
Pb4 Pb 0.92160 0.45125 0.19299 1.00000
Pb5 Pb 0.33921 0.83390 0.01383 1.00000
Pb6 Pb 0.45125 0.92160 0.19299 1.00000
Pb7 Pb 0.62992 0.09325 0.33379 1.00000
Pb8 Pb 0.38948 0.38948 0.14486 1.00000
Pb9 Pb 0.90675 0.37008 0.66621 1.00000
Pb10 Pb 0.42050 0.42050 0.70024 1.00000
Pb11 Pb 0.61052 0.61052 0.85514 1.00000
Pb12 Pb 0.31063 0.31063 0.07786 1.00000
Pb13 Pb 0.66079 0.16610 0.98617 1.00000
Pb14 Pb 0.67060 0.67060 0.34040 1.00000
Pb15 Pb 0.68937 0.68937 0.92214 1.00000
Pb16 Pb 0.07840 0.54875 0.80701 1.00000
Pb17 Pb 0.54875 0.07840 0.80701 1.00000
Pb18 Pb 0.09325 0.62992 0.33379 1.00000
Pb19 Pb 0.57950 0.57950 0.29976 1.00000
Pb20 Pb 0.15376 0.15376 0.51275 1.00000
Pb21 Pb 0.16610 0.66079 0.98617 1.00000
Pb22 Pb 0.32940 0.32940 0.65960 1.00000
Pb23 Pb 0.83390 0.33921 0.01383 1.00000
Pb24 Pb 0.95253 0.95253 0.34202 1.00000
