CsNb5Pb2O15
Alexandria ALEXAlex-ID: agm020477232 · Space group: Cm (#8)
Basic Information
Formula
CsNb5Pb2O15
Alex-ID
agm020477232
Elements
4
Sites
46
Space group
Cm (#8)
Crystal system
monoclinic
Volume
692.98
ų
Cell a
13.2154
Å
Cell b
13.2154
Å
Cell c
3.9787
Å
α angle
89.79
°
β angle
90.21
°
γ angle
94.21
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsNb5Pb2O15
Cs
2.00 · 4.3%
Nb
10.00 · 21.7%
Pb
4.00 · 8.7%
O
30.00 · 65.2%
Energy & Stability
Energy above hull
0.0134
eV/atom
Formation energy
-2.7804
eV/atom
Corrected total energy
-393.8894
eV
Raw total energy
-372.8207
eV
Electronic Structure
Indirect band gap
2.0294
eV
Direct band gap
2.3008
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C5D15_25_spg35
Decomposition
Nb2PbO6 Nb4Pb3O13 Cs2Nb4O11
Computed at
2025-01-27 10:54:37
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: agm020477232).
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 agm020477232
data_agm020477232
_cell_length_a 13.21542
_cell_length_b 13.21542
_cell_length_c 3.97868
_cell_angle_alpha 89.78818
_cell_angle_beta 90.21182
_cell_angle_gamma 94.21165
_cell_volume 692.98046
_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
Cs1 Cs 0.17221 0.82779 0.50286 1.00000
Cs2 Cs 0.82155 0.17845 0.50466 1.00000
Nb1 Nb 0.49968 0.50032 0.96425 1.00000
Nb2 Nb 0.42917 0.77873 0.00375 1.00000
Nb3 Nb 0.22127 0.57083 0.00375 1.00000
Nb4 Nb 0.71613 0.91314 0.00061 1.00000
Nb5 Nb 0.08686 0.28387 0.00061 1.00000
Nb6 Nb 0.56750 0.21696 0.99321 1.00000
Nb7 Nb 0.78304 0.43250 0.99321 1.00000
Nb8 Nb 0.99436 0.00564 0.04407 1.00000
Nb9 Nb 0.28660 0.06441 0.99028 1.00000
Nb10 Nb 0.93559 0.71340 0.99028 1.00000
Pb1 Pb 0.51332 0.98465 0.49745 1.00000
Pb2 Pb 0.01535 0.48668 0.49745 1.00000
Pb3 Pb 0.36715 0.28010 0.47691 1.00000
Pb4 Pb 0.71990 0.63285 0.47691 1.00000
O1 O 0.14431 0.01299 0.00438 1.00000
O2 O 0.98701 0.85569 0.00438 1.00000
O3 O 0.98890 0.01110 0.50664 1.00000
O4 O 0.48954 0.51046 0.49697 1.00000
O5 O 0.48117 0.35610 0.00172 1.00000
O6 O 0.64390 0.51883 0.00172 1.00000
O7 O 0.29069 0.70931 0.00087 1.00000
O8 O 0.21170 0.23323 0.00302 1.00000
O9 O 0.76677 0.78830 0.00302 1.00000
O10 O 0.28754 0.09131 0.50027 1.00000
O11 O 0.90869 0.71246 0.50027 1.00000
O12 O 0.62541 0.09309 0.00144 1.00000
O13 O 0.90691 0.37459 0.00144 1.00000
O14 O 0.34617 0.94270 0.99815 1.00000
O15 O 0.05730 0.65383 0.99815 1.00000
O16 O 0.54696 0.22453 0.50087 1.00000
O17 O 0.77547 0.45304 0.50087 1.00000
O18 O 0.83699 0.00035 0.00146 1.00000
O19 O 0.99965 0.16301 0.00146 1.00000
O20 O 0.68961 0.93347 0.50089 1.00000
O21 O 0.06653 0.31039 0.50089 1.00000
O22 O 0.42191 0.80817 0.50134 1.00000
O23 O 0.19183 0.57809 0.50134 1.00000
O24 O 0.49652 0.66414 0.00560 1.00000
O25 O 0.33586 0.50348 0.00560 1.00000
O26 O 0.55466 0.88219 0.00099 1.00000
O27 O 0.11781 0.44534 0.00099 1.00000
O28 O 0.69221 0.30779 0.00299 1.00000
O29 O 0.41424 0.16276 0.00690 1.00000
O30 O 0.83724 0.58576 0.00690 1.00000
