U3P2(PbO8)2
Alexandria ALEXAlex-ID: agm005237539 · Space group: P2_1/m (#11)
Basic Information
Formula
U3P2(PbO8)2
Alex-ID
agm005237539
Elements
4
Sites
46
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
780.36
ų
Cell a
7.0726
Å
Cell b
6.9229
Å
Cell c
17.1694
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.83
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
U3P2(PbO8)2
U
6.00 · 13.0%
P
4.00 · 8.7%
Pb
4.00 · 8.7%
O
32.00 · 69.6%
Energy & Stability
Energy above hull
0.0309
eV/atom
Formation energy
-3.0359
eV/atom
Corrected total energy
-402.5164
eV
Raw total energy
-380.0431
eV
Electronic Structure
Indirect band gap
1.8564
eV
Direct band gap
1.8610
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B2C3D16_2_spg11
Decomposition
UP2(PbO5)2 UO3
Computed at
2024-10-13 18:04:47
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: agm005237539).
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 agm005237539
data_agm005237539
_cell_length_a 7.07263
_cell_length_b 6.92285
_cell_length_c 17.16937
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 111.83356
_cell_volume 780.35726
_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
U1 U 0.18760 0.91557 0.85713 1.00000
U2 U 0.81240 0.08443 0.14287 1.00000
U3 U 0.81240 0.08443 0.35713 1.00000
U4 U 0.18760 0.91557 0.64287 1.00000
U5 U 0.69474 0.92948 0.75000 1.00000
U6 U 0.30526 0.07052 0.25000 1.00000
P1 P 0.68447 0.91444 0.94190 1.00000
P2 P 0.31553 0.08556 0.05810 1.00000
P3 P 0.31553 0.08556 0.44190 1.00000
P4 P 0.68447 0.91444 0.55810 1.00000
Pb1 Pb 0.62842 0.41164 0.90314 1.00000
Pb2 Pb 0.37158 0.58836 0.09686 1.00000
Pb3 Pb 0.37158 0.58836 0.40314 1.00000
Pb4 Pb 0.62842 0.41164 0.59686 1.00000
O1 O 0.70498 0.79203 0.35934 1.00000
O2 O 0.29502 0.20797 0.64066 1.00000
O3 O 0.29502 0.20797 0.85934 1.00000
O4 O 0.70498 0.79203 0.14066 1.00000
O5 O 0.55232 0.69618 0.52641 1.00000
O6 O 0.44768 0.30382 0.47359 1.00000
O7 O 0.44768 0.30382 0.02641 1.00000
O8 O 0.55232 0.69618 0.97359 1.00000
O9 O 0.01515 0.93138 0.75000 1.00000
O10 O 0.98485 0.06862 0.25000 1.00000
O11 O 0.21882 0.92459 0.99435 1.00000
O12 O 0.78118 0.07541 0.00565 1.00000
O13 O 0.78118 0.07541 0.49435 1.00000
O14 O 0.21882 0.92459 0.50565 1.00000
O15 O 0.60065 0.64260 0.75000 1.00000
O16 O 0.39935 0.35740 0.25000 1.00000
O17 O 0.55548 0.99542 0.88555 1.00000
O18 O 0.44452 0.00458 0.11445 1.00000
O19 O 0.44452 0.00458 0.38555 1.00000
O20 O 0.55548 0.99542 0.61445 1.00000
O21 O 0.08266 0.63235 0.86662 1.00000
O22 O 0.91734 0.36765 0.13338 1.00000
O23 O 0.91734 0.36765 0.36662 1.00000
O24 O 0.08266 0.63235 0.63338 1.00000
O25 O 0.36674 0.89906 0.75000 1.00000
O26 O 0.63326 0.10094 0.25000 1.00000
O27 O 0.84528 0.88739 0.88541 1.00000
O28 O 0.15472 0.11261 0.11459 1.00000
O29 O 0.15472 0.11261 0.38541 1.00000
O30 O 0.84528 0.88739 0.61459 1.00000
O31 O 0.78618 0.21280 0.75000 1.00000
O32 O 0.21382 0.78720 0.25000 1.00000
