Ag33(PbO3)14
Alexandria ALEXAlex-ID: agm005223019 · Space group: P-1 (#2)
Basic Information
Formula
Ag33(PbO3)14
Alex-ID
agm005223019
Elements
3
Sites
89
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,434.62
ų
Cell a
8.8739
Å
Cell b
8.8941
Å
Cell c
19.2155
Å
α angle
85.98
°
β angle
85.60
°
γ angle
71.78
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ag33(PbO3)14
Ag
33.00 · 37.1%
Pb
14.00 · 15.7%
O
42.00 · 47.2%
Energy & Stability
Energy above hull
0.0025
eV/atom
Formation energy
-0.8103
eV/atom
Corrected total energy
-426.3708
eV
Raw total energy
-396.8746
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0722
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A14B33C42_0_spg2
Decomposition
PbO2 Ag5(PbO3)2 AgO
Computed at
2023-04-16 12:00:05.886901
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: agm005223019).
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 agm005223019
data_agm005223019
_cell_length_a 8.87390
_cell_length_b 8.89408
_cell_length_c 19.21546
_cell_angle_alpha 85.97869
_cell_angle_beta 85.60373
_cell_angle_gamma 71.78202
_cell_volume 1434.61768
_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
Ag1 Ag 0.92738 0.43471 0.85949 1.00000
Ag2 Ag 0.21080 0.21975 0.93266 1.00000
Ag3 Ag 0.04299 0.04429 0.81904 1.00000
Ag4 Ag 0.42495 0.93430 0.85668 1.00000
Ag5 Ag 0.35837 0.85817 0.71313 1.00000
Ag6 Ag 0.64177 0.64634 0.78673 1.00000
Ag7 Ag 0.47415 0.47537 0.67925 1.00000
Ag8 Ag 0.85855 0.35978 0.71424 1.00000
Ag9 Ag 0.77779 0.29655 0.57149 1.00000
Ag10 Ag 0.81495 0.81191 0.89606 1.00000
Ag11 Ag 0.07064 0.07147 0.64050 1.00000
Ag12 Ag 0.90077 0.90112 0.53098 1.00000
Ag13 Ag 0.29583 0.77761 0.57114 1.00000
Ag14 Ag 0.22221 0.70345 0.42851 1.00000
Ag15 Ag 0.23860 0.24167 0.75414 1.00000
Ag16 Ag 0.33221 0.33078 0.39099 1.00000
Ag17 Ag 0.70417 0.22239 0.42886 1.00000
Ag18 Ag 0.64163 0.14183 0.28687 1.00000
Ag19 Ag 0.66779 0.66922 0.60901 1.00000
Ag20 Ag 0.92936 0.92853 0.35950 1.00000
Ag21 Ag 0.76140 0.75833 0.24586 1.00000
Ag22 Ag 0.14145 0.64022 0.28576 1.00000
Ag23 Ag 0.07262 0.56529 0.14051 1.00000
Ag24 Ag 0.09923 0.09888 0.46902 1.00000
Ag25 Ag 0.35823 0.35366 0.21327 1.00000
Ag26 Ag 0.18505 0.18809 0.10394 1.00000
Ag27 Ag 0.57505 0.06570 0.14332 1.00000
Ag28 Ag 0.50000 0.00000 0.00000 1.00000
Ag29 Ag 0.52585 0.52463 0.32075 1.00000
Ag30 Ag 0.78920 0.78025 0.06734 1.00000
Ag31 Ag 0.61312 0.62024 0.96012 1.00000
Ag32 Ag 0.95701 0.95571 0.18096 1.00000
Ag33 Ag 0.38688 0.37976 0.03988 1.00000
Pb1 Pb 0.25529 0.59918 0.85895 1.00000
Pb2 Pb 0.59467 0.26497 0.85882 1.00000
Pb3 Pb 0.68936 0.02803 0.71332 1.00000
Pb4 Pb 0.02480 0.69140 0.71305 1.00000
Pb5 Pb 0.12387 0.45044 0.56985 1.00000
Pb6 Pb 0.45014 0.12431 0.56999 1.00000
Pb7 Pb 0.54986 0.87569 0.43001 1.00000
Pb8 Pb 0.87613 0.54956 0.43015 1.00000
Pb9 Pb 0.97520 0.30860 0.28695 1.00000
Pb10 Pb 0.31064 0.97197 0.28668 1.00000
Pb11 Pb 0.40533 0.73503 0.14118 1.00000
Pb12 Pb 0.74471 0.40082 0.14105 1.00000
Pb13 Pb 0.83626 0.16922 0.00124 1.00000
Pb14 Pb 0.16374 0.83078 0.99876 1.00000
O1 O 0.36726 0.74699 0.91771 1.00000
O2 O 0.11204 0.49312 0.79568 1.00000
O3 O 0.36047 0.36823 0.92129 1.00000
O4 O 0.49046 0.49745 0.79740 1.00000
O5 O 0.74409 0.36901 0.92047 1.00000
O6 O 0.48952 0.11833 0.79589 1.00000
O7 O 0.79476 0.17522 0.77579 1.00000
O8 O 0.54207 0.92392 0.65121 1.00000
O9 O 0.79188 0.79604 0.77585 1.00000
O10 O 0.92140 0.92196 0.65003 1.00000
O11 O 0.17254 0.79591 0.77470 1.00000
O12 O 0.92149 0.54336 0.65136 1.00000
O13 O 0.22823 0.59691 0.63258 1.00000
O14 O 0.96805 0.34930 0.51030 1.00000
O15 O 0.21916 0.22127 0.63549 1.00000
O16 O 0.34464 0.34351 0.50747 1.00000
O17 O 0.59613 0.22945 0.63272 1.00000
O18 O 0.34852 0.96815 0.51064 1.00000
O19 O 0.65148 0.03185 0.48936 1.00000
O20 O 0.40387 0.77055 0.36728 1.00000
O21 O 0.65536 0.65649 0.49253 1.00000
O22 O 0.78084 0.77873 0.36451 1.00000
O23 O 0.03195 0.65070 0.48970 1.00000
O24 O 0.77177 0.40309 0.36742 1.00000
O25 O 0.07851 0.45664 0.34864 1.00000
O26 O 0.82746 0.20409 0.22530 1.00000
O27 O 0.07860 0.07804 0.34997 1.00000
O28 O 0.20812 0.20396 0.22415 1.00000
O29 O 0.45793 0.07608 0.34879 1.00000
O30 O 0.20524 0.82478 0.22421 1.00000
O31 O 0.51048 0.88167 0.20411 1.00000
O32 O 0.25591 0.63099 0.07953 1.00000
O33 O 0.50954 0.50255 0.20260 1.00000
O34 O 0.63953 0.63177 0.07871 1.00000
O35 O 0.88796 0.50688 0.20432 1.00000
O36 O 0.63274 0.25301 0.08229 1.00000
O37 O 0.94083 0.30485 0.06389 1.00000
O38 O 0.68671 0.06500 0.93947 1.00000
O39 O 0.93439 0.93360 0.06222 1.00000
O40 O 0.06561 0.06640 0.93778 1.00000
O41 O 0.31329 0.93500 0.06053 1.00000
O42 O 0.05917 0.69515 0.93611 1.00000
