P9(Pb2Au)2
Alexandria ALEXAlex-ID: agm006229504 · Space group: Pbcn (#60)
Basic Information
Formula
P9(Pb2Au)2
Alex-ID
agm006229504
Elements
3
Sites
60
Space group
Pbcn (#60)
Crystal system
orthorhombic
Volume
1,545.39
ų
Cell a
9.6019
Å
Cell b
11.2392
Å
Cell c
14.3201
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
P9(Pb2Au)2
Au
8.00 · 13.3%
P
36.00 · 60.0%
Pb
16.00 · 26.7%
Energy & Stability
Energy above hull
0.1888
eV/atom
Formation energy
0.1428
eV/atom
Corrected total energy
-271.7368
eV
Raw total energy
-271.7368
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0351
eV
DOS at Fermi level
18.4444
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B4C9_63_spg60
Decomposition
P7Pb P2PbAu2 Pb
Computed at
2024-10-21 07:42:47
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: agm006229504).
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 agm006229504
data_agm006229504
_cell_length_a 9.60194
_cell_length_b 11.23919
_cell_length_c 14.32006
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1545.39296
_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
Au1 Au 0.97936 0.95760 0.26168 1.00000
Au2 Au 0.52064 0.45760 0.23832 1.00000
Au3 Au 0.97936 0.54240 0.73832 1.00000
Au4 Au 0.52064 0.04240 0.76168 1.00000
Au5 Au 0.02064 0.04240 0.73832 1.00000
Au6 Au 0.47936 0.54240 0.76168 1.00000
Au7 Au 0.02064 0.45760 0.26168 1.00000
Au8 Au 0.47936 0.95760 0.23832 1.00000
P1 P 0.85974 0.75000 0.50000 1.00000
P2 P 0.64026 0.25000 0.00000 1.00000
P3 P 0.14026 0.25000 0.50000 1.00000
P4 P 0.35974 0.75000 0.00000 1.00000
P5 P 0.01307 0.80716 0.39305 1.00000
P6 P 0.48693 0.30716 0.10695 1.00000
P7 P 0.01307 0.69284 0.60695 1.00000
P8 P 0.48693 0.19284 0.89305 1.00000
P9 P 0.98693 0.19284 0.60695 1.00000
P10 P 0.51307 0.69284 0.89305 1.00000
P11 P 0.98693 0.30716 0.39305 1.00000
P12 P 0.51307 0.80716 0.10695 1.00000
P13 P 0.98842 0.80506 0.14114 1.00000
P14 P 0.51158 0.30506 0.35886 1.00000
P15 P 0.98842 0.69494 0.85886 1.00000
P16 P 0.51158 0.19494 0.64114 1.00000
P17 P 0.01158 0.19494 0.85886 1.00000
P18 P 0.48842 0.69494 0.64114 1.00000
P19 P 0.01158 0.30506 0.14114 1.00000
P20 P 0.48842 0.80506 0.35886 1.00000
P21 P 0.60394 0.64848 0.30940 1.00000
P22 P 0.89606 0.14848 0.19060 1.00000
P23 P 0.60394 0.85152 0.69060 1.00000
P24 P 0.89606 0.35152 0.80940 1.00000
P25 P 0.39606 0.35152 0.69060 1.00000
P26 P 0.10394 0.85152 0.80940 1.00000
P27 P 0.39606 0.14848 0.30940 1.00000
P28 P 0.10394 0.64848 0.19060 1.00000
P29 P 0.44272 0.49058 0.06664 1.00000
P30 P 0.05728 0.99058 0.43336 1.00000
P31 P 0.44272 0.00942 0.93336 1.00000
P32 P 0.05728 0.50942 0.56664 1.00000
P33 P 0.55728 0.50942 0.93336 1.00000
P34 P 0.94272 0.00942 0.56664 1.00000
P35 P 0.55728 0.99058 0.06664 1.00000
P36 P 0.94272 0.49058 0.43336 1.00000
Pb1 Pb 0.75276 0.65777 0.14133 1.00000
Pb2 Pb 0.74724 0.15777 0.35867 1.00000
Pb3 Pb 0.75276 0.84223 0.85867 1.00000
Pb4 Pb 0.74724 0.34223 0.64133 1.00000
Pb5 Pb 0.24724 0.34223 0.85867 1.00000
Pb6 Pb 0.25276 0.84223 0.64133 1.00000
Pb7 Pb 0.24724 0.15777 0.14133 1.00000
Pb8 Pb 0.25276 0.65777 0.35867 1.00000
Pb9 Pb 0.66674 0.93331 0.51635 1.00000
Pb10 Pb 0.83326 0.43331 0.98365 1.00000
Pb11 Pb 0.66674 0.56669 0.48365 1.00000
Pb12 Pb 0.83326 0.06669 0.01635 1.00000
Pb13 Pb 0.33326 0.06669 0.48365 1.00000
Pb14 Pb 0.16674 0.56669 0.01635 1.00000
Pb15 Pb 0.33326 0.43331 0.51635 1.00000
Pb16 Pb 0.16674 0.93331 0.98365 1.00000
