Ga2Ge2PbO8
Alexandria ALEXAlex-ID: agm019971014 · Space group: C2/c (#15)
Basic Information
Formula
Ga2Ge2PbO8
Alex-ID
agm019971014
Elements
4
Sites
52
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
818.56
ų
Cell a
9.7298
Å
Cell b
9.7298
Å
Cell c
8.7914
Å
α angle
82.64
°
β angle
97.36
°
γ angle
90.25
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ga2Ge2PbO8
Ga
8.00 · 15.4%
Ge
8.00 · 15.4%
Pb
4.00 · 7.7%
O
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0001
eV/atom
Formation energy
-2.1018
eV/atom
Corrected total energy
-343.9627
eV
Raw total energy
-321.4895
eV
Electronic Structure
Indirect band gap
3.5285
eV
Direct band gap
3.5486
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D8_158_spg15
Decomposition
Ge3PbO7 GePbO3 Ga4GeO8
Computed at
2024-12-23 07:53:38
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: agm019971014).
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 agm019971014
data_agm019971014
_cell_length_a 9.72980
_cell_length_b 9.72980
_cell_length_c 8.79142
_cell_angle_alpha 82.64252
_cell_angle_beta 97.35748
_cell_angle_gamma 90.24527
_cell_volume 818.56403
_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 0.79441 0.06064 0.61879 1.00000
Ga2 Ga 0.93936 0.20559 0.11879 1.00000
Ga3 Ga 0.20559 0.93936 0.38121 1.00000
Ga4 Ga 0.06064 0.79441 0.88121 1.00000
Ga5 Ga 0.28955 0.44889 0.48319 1.00000
Ga6 Ga 0.55111 0.71045 0.98319 1.00000
Ga7 Ga 0.71045 0.55111 0.51681 1.00000
Ga8 Ga 0.44889 0.28955 0.01681 1.00000
Ge1 Ge 0.28219 0.56224 0.10549 1.00000
Ge2 Ge 0.43776 0.71781 0.60549 1.00000
Ge3 Ge 0.71781 0.43776 0.89451 1.00000
Ge4 Ge 0.56224 0.28219 0.39451 1.00000
Ge5 Ge 0.78620 0.94162 0.99365 1.00000
Ge6 Ge 0.05838 0.21380 0.49365 1.00000
Ge7 Ge 0.21380 0.05838 0.00635 1.00000
Ge8 Ge 0.94162 0.78620 0.50635 1.00000
Pb1 Pb 0.06457 0.42086 0.81181 1.00000
Pb2 Pb 0.57914 0.93543 0.31181 1.00000
Pb3 Pb 0.93543 0.57914 0.18819 1.00000
Pb4 Pb 0.42086 0.06457 0.68819 1.00000
O1 O 0.12125 0.62342 0.99438 1.00000
O2 O 0.37658 0.87875 0.49438 1.00000
O3 O 0.87875 0.37658 0.00562 1.00000
O4 O 0.62342 0.12125 0.50562 1.00000
O5 O 0.14576 0.35533 0.57237 1.00000
O6 O 0.64467 0.85424 0.07237 1.00000
O7 O 0.85424 0.64467 0.42763 1.00000
O8 O 0.35533 0.14576 0.92763 1.00000
O9 O 0.72674 0.01453 0.80378 1.00000
O10 O 0.98547 0.27326 0.30378 1.00000
O11 O 0.27326 0.98547 0.19622 1.00000
O12 O 0.01453 0.72674 0.69622 1.00000
O13 O 0.21829 0.52063 0.28447 1.00000
O14 O 0.47937 0.78171 0.78447 1.00000
O15 O 0.78171 0.47937 0.71553 1.00000
O16 O 0.52063 0.21829 0.21553 1.00000
O17 O 0.93904 0.17951 0.62803 1.00000
O18 O 0.82049 0.06096 0.12803 1.00000
O19 O 0.06096 0.82049 0.37197 1.00000
O20 O 0.17951 0.93904 0.87197 1.00000
O21 O 0.42150 0.67470 0.11790 1.00000
O22 O 0.32530 0.57850 0.61790 1.00000
O23 O 0.57850 0.32530 0.88210 1.00000
O24 O 0.67470 0.42150 0.38210 1.00000
O25 O 0.81590 0.92022 0.49644 1.00000
O26 O 0.07978 0.18410 0.99644 1.00000
O27 O 0.18410 0.07978 0.50356 1.00000
O28 O 0.92022 0.81590 0.00356 1.00000
O29 O 0.30984 0.42165 0.00278 1.00000
O30 O 0.57835 0.69016 0.50278 1.00000
O31 O 0.69016 0.57835 0.99722 1.00000
O32 O 0.42165 0.30984 0.49722 1.00000
