CdP14Pb
Alexandria ALEXAlex-ID: agm005258092 · Space group: Pnma (#62)
Basic Information
Formula
CdP14Pb
Alex-ID
agm005258092
Elements
3
Sites
64
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,504.77
ų
Cell a
9.8113
Å
Cell b
11.7263
Å
Cell c
13.0793
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CdP14Pb
Cd
4.00 · 6.3%
P
56.00 · 87.5%
Pb
4.00 · 6.3%
Energy & Stability
Energy above hull
0.2318
eV/atom
Formation energy
0.1838
eV/atom
Corrected total energy
-309.7148
eV
Raw total energy
-309.7148
eV
Electronic Structure
Indirect band gap
0.0194
eV
Direct band gap
0.0198
eV
DOS at Fermi level
15.5935
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC14_9_spg62
Decomposition
CdP14Pb
Computed at
2023-01-01 22:41:50.281676
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: agm005258092).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005258092
data_agm005258092
_cell_length_a 9.81129
_cell_length_b 11.72630
_cell_length_c 13.07926
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1504.76922
_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 0.25000 0.39611 0.79394 1.00000
Cd2 Cd 0.25000 0.10389 0.29394 1.00000
Cd3 Cd 0.75000 0.60389 0.20606 1.00000
Cd4 Cd 0.75000 0.89611 0.70606 1.00000
P1 P 0.75000 0.17156 0.99662 1.00000
P2 P 0.75000 0.32844 0.49662 1.00000
P3 P 0.25000 0.82844 0.00338 1.00000
P4 P 0.25000 0.67156 0.50338 1.00000
P5 P 0.09857 0.12006 0.02002 1.00000
P6 P 0.40143 0.37994 0.52002 1.00000
P7 P 0.59857 0.87994 0.97998 1.00000
P8 P 0.90143 0.62006 0.47998 1.00000
P9 P 0.90143 0.87994 0.97998 1.00000
P10 P 0.59857 0.62006 0.47998 1.00000
P11 P 0.40143 0.12006 0.02002 1.00000
P12 P 0.09857 0.37994 0.52002 1.00000
P13 P 0.25000 0.27784 0.96717 1.00000
P14 P 0.25000 0.22216 0.46717 1.00000
P15 P 0.75000 0.72216 0.03283 1.00000
P16 P 0.75000 0.77784 0.53283 1.00000
P17 P 0.58579 0.07288 0.92783 1.00000
P18 P 0.91421 0.42712 0.42783 1.00000
P19 P 0.08579 0.92712 0.07217 1.00000
P20 P 0.41421 0.57288 0.57217 1.00000
P21 P 0.41421 0.92712 0.07217 1.00000
P22 P 0.08579 0.57288 0.57217 1.00000
P23 P 0.91421 0.07288 0.92783 1.00000
P24 P 0.58579 0.42712 0.42783 1.00000
P25 P 0.25000 0.09199 0.58509 1.00000
P26 P 0.25000 0.40801 0.08509 1.00000
P27 P 0.75000 0.90801 0.41491 1.00000
P28 P 0.75000 0.59199 0.91491 1.00000
P29 P 0.58427 0.06259 0.59355 1.00000
P30 P 0.91573 0.43741 0.09355 1.00000
P31 P 0.08427 0.93741 0.40645 1.00000
P32 P 0.41573 0.56259 0.90645 1.00000
P33 P 0.41573 0.93741 0.40645 1.00000
P34 P 0.08427 0.56259 0.90645 1.00000
P35 P 0.91573 0.06259 0.59355 1.00000
P36 P 0.58427 0.43741 0.09355 1.00000
P37 P 0.75000 0.13672 0.67712 1.00000
P38 P 0.75000 0.36328 0.17712 1.00000
P39 P 0.25000 0.86328 0.32288 1.00000
P40 P 0.25000 0.63672 0.82288 1.00000
P41 P 0.07764 0.13836 0.68875 1.00000
P42 P 0.42236 0.36164 0.18875 1.00000
P43 P 0.57764 0.86164 0.31125 1.00000
P44 P 0.92236 0.63836 0.81125 1.00000
P45 P 0.92236 0.86164 0.31125 1.00000
P46 P 0.57764 0.63836 0.81125 1.00000
P47 P 0.42236 0.13836 0.68875 1.00000
P48 P 0.07764 0.36164 0.18875 1.00000
P49 P 0.04606 0.32423 0.67723 1.00000
P50 P 0.45394 0.17577 0.17723 1.00000
P51 P 0.54606 0.67577 0.32277 1.00000
P52 P 0.95394 0.82423 0.82277 1.00000
P53 P 0.95394 0.67577 0.32277 1.00000
P54 P 0.54606 0.82423 0.82277 1.00000
P55 P 0.45394 0.32423 0.67723 1.00000
P56 P 0.04606 0.17577 0.17723 1.00000
Pb1 Pb 0.75000 0.38135 0.70711 1.00000
Pb2 Pb 0.75000 0.11865 0.20711 1.00000
Pb3 Pb 0.25000 0.61865 0.29289 1.00000
Pb4 Pb 0.25000 0.88135 0.79289 1.00000
