Al8PPb2
Alexandria ALEXAlex-ID: agm006229537 · Space group: Pbam (#55)
Basic Information
Formula
Al8PPb2
Alex-ID
agm006229537
Elements
3
Sites
44
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
902.52
ų
Cell a
3.2807
Å
Cell b
12.5734
Å
Cell c
21.8796
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Al8PPb2
Al
32.00 · 72.7%
P
4.00 · 9.1%
Pb
8.00 · 18.2%
Energy & Stability
Energy above hull
0.2588
eV/atom
Formation energy
0.1478
eV/atom
Corrected total energy
-164.6609
eV
Raw total energy
-164.6609
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
17.6557
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C8_171_spg55
Decomposition
Al AlP Pb
Computed at
2024-03-09 08:58:16.782454
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: agm006229537).
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 agm006229537
data_agm006229537
_cell_length_a 3.28071
_cell_length_b 12.57337
_cell_length_c 21.87957
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 902.52416
_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
Al1 Al 0.00000 0.00000 0.00000 1.00000
Al2 Al 0.00000 0.50000 0.50000 1.00000
Al3 Al 0.50000 0.50000 0.00000 1.00000
Al4 Al 0.50000 0.00000 0.50000 1.00000
Al5 Al 0.00000 0.95693 0.30703 1.00000
Al6 Al 0.00000 0.04307 0.69297 1.00000
Al7 Al 0.00000 0.45693 0.19297 1.00000
Al8 Al 0.00000 0.54307 0.80703 1.00000
Al9 Al 0.00000 0.68132 0.19414 1.00000
Al10 Al 0.00000 0.31868 0.80586 1.00000
Al11 Al 0.00000 0.18132 0.30586 1.00000
Al12 Al 0.00000 0.81868 0.69414 1.00000
Al13 Al 0.50000 0.77905 0.28171 1.00000
Al14 Al 0.50000 0.22095 0.71829 1.00000
Al15 Al 0.50000 0.27905 0.21829 1.00000
Al16 Al 0.50000 0.72095 0.78171 1.00000
Al17 Al 0.50000 0.86097 0.39997 1.00000
Al18 Al 0.50000 0.13903 0.60003 1.00000
Al19 Al 0.50000 0.36097 0.10003 1.00000
Al20 Al 0.50000 0.63903 0.89997 1.00000
Al21 Al 0.50000 0.58177 0.11185 1.00000
Al22 Al 0.50000 0.41823 0.88815 1.00000
Al23 Al 0.50000 0.08177 0.38815 1.00000
Al24 Al 0.50000 0.91823 0.61185 1.00000
Al25 Al 0.50000 0.55129 0.28253 1.00000
Al26 Al 0.50000 0.44871 0.71747 1.00000
Al27 Al 0.50000 0.05129 0.21747 1.00000
Al28 Al 0.50000 0.94871 0.78253 1.00000
Al29 Al 0.50000 0.87981 0.92542 1.00000
Al30 Al 0.50000 0.12019 0.07458 1.00000
Al31 Al 0.50000 0.37981 0.57458 1.00000
Al32 Al 0.50000 0.62019 0.42542 1.00000
P1 P 0.00000 0.66177 0.34383 1.00000
P2 P 0.00000 0.33823 0.65617 1.00000
P3 P 0.00000 0.16177 0.15617 1.00000
P4 P 0.00000 0.83823 0.84383 1.00000
Pb1 Pb 0.00000 0.72083 0.01282 1.00000
Pb2 Pb 0.00000 0.27917 0.98718 1.00000
Pb3 Pb 0.00000 0.22083 0.48718 1.00000
Pb4 Pb 0.00000 0.77917 0.51282 1.00000
Pb5 Pb 0.00000 0.89740 0.13219 1.00000
Pb6 Pb 0.00000 0.10260 0.86781 1.00000
Pb7 Pb 0.00000 0.39740 0.36781 1.00000
Pb8 Pb 0.00000 0.60260 0.63219 1.00000
