P4Pb9Au2
Alexandria ALEXAlex-ID: agm006233237 · Space group: Pbcn (#60)
Basic Information
Formula
P4Pb9Au2
Alex-ID
agm006233237
Elements
3
Sites
60
Space group
Pbcn (#60)
Crystal system
orthorhombic
Volume
1,615.30
ų
Cell a
6.2150
Å
Cell b
16.1480
Å
Cell c
16.0952
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
P4Pb9Au2
Au
8.00 · 13.3%
P
16.00 · 26.7%
Pb
36.00 · 60.0%
Energy & Stability
Energy above hull
0.1329
eV/atom
Formation energy
0.0890
eV/atom
Corrected total energy
-240.9387
eV
Raw total energy
-240.9387
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
24.4160
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B4C9_81_spg60
Decomposition
P7Pb P2PbAu2 Pb
Computed at
2024-10-21 09:34:21
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: agm006233237).
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 agm006233237
data_agm006233237
_cell_length_a 6.21496
_cell_length_b 16.14803
_cell_length_c 16.09518
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1615.30100
_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 0.93927 0.24804 0.98718 1.00000
Au2 Au 0.56073 0.25196 0.48718 1.00000
Au3 Au 0.93927 0.75196 0.51282 1.00000
Au4 Au 0.56073 0.74804 0.01282 1.00000
Au5 Au 0.06073 0.75196 0.01282 1.00000
Au6 Au 0.43927 0.74804 0.51282 1.00000
Au7 Au 0.06073 0.24804 0.48718 1.00000
Au8 Au 0.43927 0.25196 0.98718 1.00000
P1 P 0.23436 0.15379 0.74685 1.00000
P2 P 0.26564 0.34621 0.24685 1.00000
P3 P 0.23436 0.84621 0.75315 1.00000
P4 P 0.26564 0.65379 0.25315 1.00000
P5 P 0.76564 0.84621 0.25315 1.00000
P6 P 0.73436 0.65379 0.75315 1.00000
P7 P 0.76564 0.15379 0.24685 1.00000
P8 P 0.73436 0.34621 0.74685 1.00000
P9 P 0.23612 0.50148 0.89902 1.00000
P10 P 0.26388 0.99852 0.39902 1.00000
P11 P 0.23612 0.49852 0.60098 1.00000
P12 P 0.26388 0.00148 0.10098 1.00000
P13 P 0.76388 0.49852 0.10098 1.00000
P14 P 0.73612 0.00148 0.60098 1.00000
P15 P 0.76388 0.50148 0.39902 1.00000
P16 P 0.73612 0.99852 0.89902 1.00000
Pb1 Pb 0.97757 0.50000 0.75000 1.00000
Pb2 Pb 0.52243 0.00000 0.25000 1.00000
Pb3 Pb 0.02243 0.50000 0.25000 1.00000
Pb4 Pb 0.47757 0.00000 0.75000 1.00000
Pb5 Pb 0.15593 0.30999 0.83183 1.00000
Pb6 Pb 0.34407 0.19001 0.33183 1.00000
Pb7 Pb 0.15593 0.69001 0.66817 1.00000
Pb8 Pb 0.34407 0.80999 0.16817 1.00000
Pb9 Pb 0.84407 0.69001 0.16817 1.00000
Pb10 Pb 0.65593 0.80999 0.66817 1.00000
Pb11 Pb 0.84407 0.30999 0.33183 1.00000
Pb12 Pb 0.65593 0.19001 0.83183 1.00000
Pb13 Pb 0.13531 0.09368 0.91223 1.00000
Pb14 Pb 0.36469 0.40632 0.41223 1.00000
Pb15 Pb 0.13531 0.90632 0.58777 1.00000
Pb16 Pb 0.36469 0.59368 0.08777 1.00000
Pb17 Pb 0.86469 0.90632 0.08777 1.00000
Pb18 Pb 0.63531 0.59368 0.58777 1.00000
Pb19 Pb 0.86469 0.09368 0.41223 1.00000
Pb20 Pb 0.63531 0.40632 0.91223 1.00000
Pb21 Pb 0.36267 0.32726 0.63811 1.00000
Pb22 Pb 0.13733 0.17274 0.13811 1.00000
Pb23 Pb 0.36267 0.67274 0.86189 1.00000
Pb24 Pb 0.13733 0.82726 0.36189 1.00000
Pb25 Pb 0.63733 0.67274 0.36189 1.00000
Pb26 Pb 0.86267 0.82726 0.86189 1.00000
Pb27 Pb 0.63733 0.32726 0.13811 1.00000
Pb28 Pb 0.86267 0.17274 0.63811 1.00000
Pb29 Pb 0.35529 0.09604 0.54747 1.00000
Pb30 Pb 0.14471 0.40396 0.04747 1.00000
Pb31 Pb 0.35529 0.90396 0.95253 1.00000
Pb32 Pb 0.14471 0.59604 0.45253 1.00000
Pb33 Pb 0.64471 0.90396 0.45253 1.00000
Pb34 Pb 0.85529 0.59604 0.95253 1.00000
Pb35 Pb 0.64471 0.09604 0.04747 1.00000
Pb36 Pb 0.85529 0.40396 0.54747 1.00000
