Ga2Si2Pb2O9
Alexandria ALEXAlex-ID: agm009077325 · Space group: Pbcn (#60)
Basic Information
Formula
Ga2Si2Pb2O9
Alex-ID
agm009077325
Elements
4
Sites
60
Space group
Pbcn (#60)
Crystal system
orthorhombic
Volume
791.79
ų
Cell a
7.0685
Å
Cell b
10.0764
Å
Cell c
11.1167
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ga2Si2Pb2O9
Ga
8.00 · 13.3%
Si
8.00 · 13.3%
Pb
8.00 · 13.3%
O
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0012
eV/atom
Formation energy
-2.4912
eV/atom
Corrected total energy
-425.2547
eV
Raw total energy
-399.9723
eV
Electronic Structure
Indirect band gap
3.0001
eV
Direct band gap
3.0393
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B2C2D9_9_spg33
Decomposition
Ga2Si2PbO8 Ga2PbO4 SiPbO3
Computed at
2024-08-24 23:48:33.556076
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: agm009077325).
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 agm009077325
data_agm009077325
_cell_length_a 7.06851
_cell_length_b 10.07644
_cell_length_c 11.11666
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 791.78816
_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
Ga1 Ga 0.00000 0.50000 0.50000 1.00000
Ga2 Ga 0.50000 0.00000 0.00000 1.00000
Ga3 Ga 0.00000 0.00000 0.50000 1.00000
Ga4 Ga 0.50000 0.50000 0.00000 1.00000
Ga5 Ga 0.00000 0.25000 0.64832 1.00000
Ga6 Ga 0.50000 0.75000 0.85168 1.00000
Ga7 Ga 0.00000 0.75000 0.35168 1.00000
Ga8 Ga 0.50000 0.25000 0.14832 1.00000
Si1 Si 0.71445 0.24942 0.41174 1.00000
Si2 Si 0.78555 0.74942 0.08826 1.00000
Si3 Si 0.28555 0.25058 0.41174 1.00000
Si4 Si 0.21445 0.75058 0.08826 1.00000
Si5 Si 0.28555 0.75058 0.58826 1.00000
Si6 Si 0.21445 0.25058 0.91174 1.00000
Si7 Si 0.71445 0.74942 0.58826 1.00000
Si8 Si 0.78555 0.24942 0.91174 1.00000
Pb1 Pb 0.94837 0.95122 0.80024 1.00000
Pb2 Pb 0.55163 0.45122 0.69976 1.00000
Pb3 Pb 0.05163 0.54878 0.80024 1.00000
Pb4 Pb 0.44837 0.04878 0.69976 1.00000
Pb5 Pb 0.05163 0.04878 0.19976 1.00000
Pb6 Pb 0.44837 0.54878 0.30024 1.00000
Pb7 Pb 0.94837 0.45122 0.19976 1.00000
Pb8 Pb 0.55163 0.95122 0.30024 1.00000
O1 O 0.84159 0.16495 0.50760 1.00000
O2 O 0.65841 0.66495 0.99240 1.00000
O3 O 0.15841 0.33505 0.50760 1.00000
O4 O 0.34159 0.83505 0.99240 1.00000
O5 O 0.15841 0.83505 0.49240 1.00000
O6 O 0.34159 0.33505 0.00760 1.00000
O7 O 0.84159 0.66495 0.49240 1.00000
O8 O 0.65841 0.16495 0.00760 1.00000
O9 O 0.80069 0.39940 0.39079 1.00000
O10 O 0.69931 0.89940 0.10921 1.00000
O11 O 0.19931 0.10060 0.39079 1.00000
O12 O 0.30069 0.60060 0.10921 1.00000
O13 O 0.19931 0.60060 0.60921 1.00000
O14 O 0.30069 0.10060 0.89079 1.00000
O15 O 0.80069 0.89940 0.60921 1.00000
O16 O 0.69931 0.39940 0.89079 1.00000
O17 O 0.68895 0.17693 0.27927 1.00000
O18 O 0.81105 0.67693 0.22073 1.00000
O19 O 0.31105 0.32307 0.27927 1.00000
O20 O 0.18895 0.82307 0.22073 1.00000
O21 O 0.31105 0.82307 0.72073 1.00000
O22 O 0.18895 0.32307 0.77927 1.00000
O23 O 0.68895 0.67693 0.72073 1.00000
O24 O 0.81105 0.17693 0.77927 1.00000
O25 O 0.50000 0.25000 0.47465 1.00000
O26 O 0.00000 0.75000 0.02535 1.00000
O27 O 0.50000 0.75000 0.52535 1.00000
O28 O 0.00000 0.25000 0.97465 1.00000
O29 O 0.10903 0.07576 0.64424 1.00000
O30 O 0.39097 0.57576 0.85576 1.00000
O31 O 0.89097 0.42424 0.64424 1.00000
O32 O 0.60903 0.92424 0.85576 1.00000
O33 O 0.89097 0.92424 0.35576 1.00000
O34 O 0.60903 0.42424 0.14424 1.00000
O35 O 0.10903 0.57576 0.35576 1.00000
O36 O 0.39097 0.07576 0.14424 1.00000
