V2P2PbO10
Alexandria ALEXAlex-ID: agm005290050 · Space group: P2_1/c (#14)
Basic Information
Formula
V2P2PbO10
Alex-ID
agm005290050
Elements
4
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
793.38
ų
Cell a
8.8477
Å
Cell b
5.2812
Å
Cell c
16.9823
Å
α angle
88.96
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
V2P2PbO10
V
8.00 · 13.3%
P
8.00 · 13.3%
Pb
4.00 · 6.7%
O
40.00 · 66.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.5145
eV/atom
Corrected total energy
-480.2589
eV
Raw total energy
-438.7113
eV
Electronic Structure
Indirect band gap
2.0008
eV
Direct band gap
2.0367
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB
Additional Information
Prototype ID
AB2C2D10_15_spg14
Decomposition
V2P2PbO10
Computed at
2023-01-01 22:41:51.221679
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: agm005290050).
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 agm005290050
data_agm005290050
_cell_length_a 8.84766
_cell_length_b 5.28115
_cell_length_c 16.98233
_cell_angle_alpha 88.96252
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 793.38372
_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 0.33015 0.84959 0.56835 1.00000
V2 V 0.53707 0.53658 0.84745 1.00000
V3 V 0.96293 0.53658 0.34745 1.00000
V4 V 0.46293 0.46342 0.15255 1.00000
V5 V 0.66985 0.15041 0.43165 1.00000
V6 V 0.16985 0.84959 0.06835 1.00000
V7 V 0.83015 0.15041 0.93165 1.00000
V8 V 0.03707 0.46342 0.65255 1.00000
P1 P 0.59088 0.63766 0.32329 1.00000
P2 P 0.28731 0.35296 0.98131 1.00000
P3 P 0.40912 0.36234 0.67671 1.00000
P4 P 0.71269 0.64704 0.01869 1.00000
P5 P 0.21269 0.35296 0.48131 1.00000
P6 P 0.09088 0.36234 0.17671 1.00000
P7 P 0.78731 0.64704 0.51869 1.00000
P8 P 0.90912 0.63766 0.82329 1.00000
Pb1 Pb 0.29577 0.03934 0.32144 1.00000
Pb2 Pb 0.20423 0.03934 0.82144 1.00000
Pb3 Pb 0.79577 0.96066 0.17856 1.00000
Pb4 Pb 0.70423 0.96066 0.67856 1.00000
O1 O 0.99007 0.31894 0.25025 1.00000
O2 O 0.45455 0.61503 0.63517 1.00000
O3 O 0.31007 0.59448 0.48625 1.00000
O4 O 0.93653 0.21671 0.68676 1.00000
O5 O 0.33188 0.80435 0.11475 1.00000
O6 O 0.66812 0.19565 0.88525 1.00000
O7 O 0.25961 0.36331 0.20250 1.00000
O8 O 0.75961 0.63669 0.29750 1.00000
O9 O 0.81314 0.89315 0.02098 1.00000
O10 O 0.54545 0.38497 0.36483 1.00000
O11 O 0.63627 0.65193 0.10200 1.00000
O12 O 0.00993 0.68106 0.74975 1.00000
O13 O 0.13627 0.34807 0.39800 1.00000
O14 O 0.18686 0.10685 0.97902 1.00000
O15 O 0.16812 0.80435 0.61475 1.00000
O16 O 0.94034 0.86992 0.87595 1.00000
O17 O 0.09873 0.33303 0.54856 1.00000
O18 O 0.59873 0.66697 0.95144 1.00000
O19 O 0.31314 0.10685 0.47902 1.00000
O20 O 0.05966 0.13008 0.12405 1.00000
O21 O 0.68686 0.89315 0.52098 1.00000
O22 O 0.24039 0.36331 0.70250 1.00000
O23 O 0.06347 0.78329 0.31324 1.00000
O24 O 0.95455 0.38497 0.86483 1.00000
O25 O 0.18993 0.59448 0.98625 1.00000
O26 O 0.68993 0.40552 0.51375 1.00000
O27 O 0.83188 0.19565 0.38525 1.00000
O28 O 0.04545 0.61503 0.13517 1.00000
O29 O 0.44034 0.13008 0.62405 1.00000
O30 O 0.50993 0.31894 0.75025 1.00000
O31 O 0.49007 0.68106 0.24975 1.00000
O32 O 0.43653 0.78329 0.81324 1.00000
O33 O 0.36373 0.34807 0.89800 1.00000
O34 O 0.74039 0.63669 0.79750 1.00000
O35 O 0.90127 0.66697 0.45144 1.00000
O36 O 0.40127 0.33303 0.04856 1.00000
O37 O 0.56347 0.21671 0.18676 1.00000
O38 O 0.81007 0.40552 0.01375 1.00000
O39 O 0.55966 0.86992 0.37595 1.00000
O40 O 0.86373 0.65193 0.60200 1.00000
