VPPbO5
Alexandria ALEXAlex-ID: agm027019503 · Space group: Pna2_1 (#33)
Basic Information
Formula
VPPbO5
Alex-ID
agm027019503
Elements
4
Sites
64
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
895.74
ų
Cell a
6.4950
Å
Cell b
10.6750
Å
Cell c
12.9192
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
VPPbO5
V
8.00 · 12.5%
P
8.00 · 12.5%
Pb
8.00 · 12.5%
O
40.00 · 62.5%
Energy & Stability
Energy above hull
0.0155
eV/atom
Formation energy
-2.4540
eV/atom
Corrected total energy
-501.2756
eV
Raw total energy
-459.7280
eV
Electronic Structure
Indirect band gap
1.7865
eV
Direct band gap
1.8053
eV
DOS at Fermi level
0.0000
Total magnetisation
16.0000
μB
Additional Information
Prototype ID
ABCD5_0_spg33
Decomposition
V2O3 V2P4Pb3O16 P2Pb3O8
Computed at
2025-03-30 19:47:41.483480
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: agm027019503).
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 agm027019503
data_agm027019503
_cell_length_a 6.49500
_cell_length_b 10.67501
_cell_length_c 12.91922
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 895.74321
_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
V1 V 0.74969 0.27339 0.76398 1.00000
V2 V 0.24969 0.77339 0.73602 1.00000
V3 V 0.75031 0.27339 0.26398 1.00000
V4 V 0.49634 0.50656 0.12465 1.00000
V5 V 0.50366 0.00656 0.87535 1.00000
V6 V 0.00366 0.50656 0.62465 1.00000
V7 V 0.25031 0.77339 0.23602 1.00000
V8 V 0.99634 0.00656 0.37535 1.00000
P1 P 0.33946 0.74352 0.98306 1.00000
P2 P 0.66054 0.24352 0.01694 1.00000
P3 P 0.83946 0.24352 0.51694 1.00000
P4 P 0.99390 0.51852 0.18139 1.00000
P5 P 0.00610 0.01852 0.81861 1.00000
P6 P 0.50610 0.51852 0.68139 1.00000
P7 P 0.49390 0.01852 0.31861 1.00000
P8 P 0.16054 0.74352 0.48306 1.00000
Pb1 Pb 0.14497 0.07919 0.13387 1.00000
Pb2 Pb 0.85503 0.57919 0.86613 1.00000
Pb3 Pb 0.35503 0.07919 0.63387 1.00000
Pb4 Pb 0.64497 0.57919 0.36613 1.00000
Pb5 Pb 0.25858 0.30170 0.36669 1.00000
Pb6 Pb 0.74142 0.80170 0.63331 1.00000
Pb7 Pb 0.24142 0.30170 0.86669 1.00000
Pb8 Pb 0.75858 0.80170 0.13331 1.00000
O1 O 0.00918 0.16573 0.28697 1.00000
O2 O 0.99082 0.66573 0.71303 1.00000
O3 O 0.49082 0.16573 0.78697 1.00000
O4 O 0.50918 0.66573 0.21303 1.00000
O5 O 0.03148 0.91076 0.24034 1.00000
O6 O 0.96852 0.41076 0.75966 1.00000
O7 O 0.46852 0.91076 0.74034 1.00000
O8 O 0.53148 0.41076 0.25966 1.00000
O9 O 0.45522 0.92167 0.22850 1.00000
O10 O 0.54478 0.42167 0.77150 1.00000
O11 O 0.04478 0.92167 0.72850 1.00000
O12 O 0.95522 0.42167 0.27150 1.00000
O13 O 0.50353 0.14895 0.26178 1.00000
O14 O 0.49647 0.64895 0.73822 1.00000
O15 O 0.99647 0.14895 0.76178 1.00000
O16 O 0.19383 0.73004 0.88754 1.00000
O17 O 0.00353 0.64895 0.23822 1.00000
O18 O 0.31121 0.48463 0.62346 1.00000
O19 O 0.81121 0.98463 0.87654 1.00000
O20 O 0.18879 0.48463 0.12346 1.00000
O21 O 0.31136 0.02474 0.39497 1.00000
O22 O 0.68864 0.52474 0.60503 1.00000
O23 O 0.18864 0.02474 0.89497 1.00000
O24 O 0.81136 0.52474 0.10503 1.00000
O25 O 0.96676 0.12181 0.50176 1.00000
O26 O 0.03324 0.62181 0.49824 1.00000
O27 O 0.53324 0.12181 0.00176 1.00000
O28 O 0.46676 0.62181 0.99824 1.00000
O29 O 0.99972 0.34983 0.53412 1.00000
O30 O 0.00028 0.84983 0.46588 1.00000
O31 O 0.50028 0.34983 0.03412 1.00000
O32 O 0.49972 0.84983 0.96588 1.00000
O33 O 0.70224 0.27556 0.42214 1.00000
O34 O 0.29776 0.77556 0.57786 1.00000
O35 O 0.79776 0.27556 0.92214 1.00000
O36 O 0.20224 0.77556 0.07786 1.00000
O37 O 0.69383 0.23004 0.61246 1.00000
O38 O 0.30617 0.73004 0.38754 1.00000
O39 O 0.80617 0.23004 0.11246 1.00000
O40 O 0.68879 0.98463 0.37654 1.00000
