LiP5Pb2O15
Alexandria ALEXAlex-ID: agm005227235 · Space group: Pc (#7)
Basic Information
Formula
LiP5Pb2O15
Alex-ID
agm005227235
Elements
4
Sites
46
Space group
Pc (#7)
Crystal system
monoclinic
Volume
686.54
ų
Cell a
5.6139
Å
Cell b
9.7422
Å
Cell c
12.5556
Å
α angle
90.00
°
β angle
91.15
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiP5Pb2O15
Li
2.00 · 4.3%
P
10.00 · 21.7%
Pb
4.00 · 8.7%
O
30.00 · 65.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.5422
eV/atom
Corrected total energy
-338.4470
eV
Raw total energy
-317.3783
eV
Electronic Structure
Indirect band gap
4.6045
eV
Direct band gap
4.6220
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C5D15_30_spg7
Decomposition
LiP5Pb2O15
Computed at
2024-10-06 02:12:26
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: agm005227235).
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 agm005227235
data_agm005227235
_cell_length_a 5.61386
_cell_length_b 9.74219
_cell_length_c 12.55560
_cell_angle_alpha 90.00000
_cell_angle_beta 91.14697
_cell_angle_gamma 90.00000
_cell_volume 686.54413
_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
Li1 Li 0.56388 0.02189 0.47152 1.00000
Li2 Li 0.06388 0.97811 0.97152 1.00000
P1 P 0.88870 0.45870 0.34747 1.00000
P2 P 0.10153 0.54119 0.65163 1.00000
P3 P 0.60153 0.45881 0.15163 1.00000
P4 P 0.38870 0.54130 0.84747 1.00000
P5 P 0.27034 0.99921 0.25254 1.00000
P6 P 0.77034 0.00079 0.75254 1.00000
P7 P 0.07754 0.18723 0.41685 1.00000
P8 P 0.91170 0.80844 0.58054 1.00000
P9 P 0.41170 0.19156 0.08054 1.00000
P10 P 0.57754 0.81277 0.91685 1.00000
Pb1 Pb 0.09690 0.67975 0.09336 1.00000
Pb2 Pb 0.89681 0.30921 0.91276 1.00000
Pb3 Pb 0.39681 0.69079 0.41276 1.00000
Pb4 Pb 0.59690 0.32025 0.59336 1.00000
O1 O 0.73572 0.38668 0.25202 1.00000
O2 O 0.23572 0.61332 0.75202 1.00000
O3 O 0.30577 0.16696 0.47951 1.00000
O4 O 0.67442 0.83698 0.52698 1.00000
O5 O 0.17442 0.16302 0.02698 1.00000
O6 O 0.80577 0.83304 0.97951 1.00000
O7 O 0.43020 0.93487 0.33633 1.00000
O8 O 0.63170 0.08986 0.67672 1.00000
O9 O 0.13170 0.91014 0.17672 1.00000
O10 O 0.93020 0.06513 0.83633 1.00000
O11 O 0.84077 0.16334 0.46820 1.00000
O12 O 0.13429 0.82677 0.51835 1.00000
O13 O 0.63429 0.17323 0.01835 1.00000
O14 O 0.34077 0.83666 0.96820 1.00000
O15 O 0.08743 0.34304 0.37063 1.00000
O16 O 0.89675 0.65297 0.62709 1.00000
O17 O 0.39675 0.34703 0.12709 1.00000
O18 O 0.58743 0.65696 0.87063 1.00000
O19 O 0.72738 0.47572 0.44139 1.00000
O20 O 0.27530 0.53137 0.56144 1.00000
O21 O 0.77530 0.46863 0.06144 1.00000
O22 O 0.22738 0.52428 0.94139 1.00000
O23 O 0.01370 0.58475 0.30753 1.00000
O24 O 0.98191 0.41028 0.68503 1.00000
O25 O 0.48191 0.58972 0.18503 1.00000
O26 O 0.51370 0.41525 0.80753 1.00000
O27 O 0.43940 0.10467 0.18899 1.00000
O28 O 0.57788 0.90067 0.80811 1.00000
O29 O 0.07788 0.09933 0.30811 1.00000
O30 O 0.93940 0.89533 0.68899 1.00000
