Zr2P7H(PbO12)2
Alexandria ALEXAlex-ID: agm006296423 · Space group: P2_1/m (#11)
Basic Information
Formula
Zr2P7H(PbO12)2
Alex-ID
agm006296423
Elements
5
Sites
72
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
1,097.42
ų
Cell a
18.3081
Å
Cell b
5.3642
Å
Cell c
11.2522
Å
α angle
83.26
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Zr2P7H(PbO12)2
Zr
4.00 · 5.6%
P
14.00 · 19.4%
H
2.00 · 2.8%
Pb
4.00 · 5.6%
O
48.00 · 66.7%
Energy & Stability
Energy above hull
0.0269
eV/atom
Formation energy
-2.7518
eV/atom
Corrected total energy
-567.3685
eV
Raw total energy
-533.6586
eV
Electronic Structure
Indirect band gap
4.4154
eV
Direct band gap
4.4301
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D7E24_0_spg11
Decomposition
P2PbO6 PH3O4 ZrP2O7 P2Pb2O7
Computed at
2024-11-08 02:52:00.354823
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: agm006296423).
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 agm006296423
data_agm006296423
_cell_length_a 18.30812
_cell_length_b 5.36416
_cell_length_c 11.25223
_cell_angle_alpha 83.26199
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1097.42256
_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
Zr1 Zr 0.97845 0.69169 0.69564 1.00000
Zr2 Zr 0.52155 0.69169 0.69564 1.00000
Zr3 Zr 0.02155 0.30831 0.30436 1.00000
Zr4 Zr 0.47845 0.30831 0.30436 1.00000
P1 P 0.87203 0.71886 0.96344 1.00000
P2 P 0.62797 0.71886 0.96344 1.00000
P3 P 0.75000 0.96230 0.82247 1.00000
P4 P 0.40081 0.76496 0.44801 1.00000
P5 P 0.09919 0.76496 0.44801 1.00000
P6 P 0.91020 0.84491 0.20119 1.00000
P7 P 0.58980 0.84491 0.20119 1.00000
P8 P 0.41020 0.15509 0.79881 1.00000
P9 P 0.08980 0.15509 0.79881 1.00000
P10 P 0.90081 0.23504 0.55199 1.00000
P11 P 0.59919 0.23504 0.55199 1.00000
P12 P 0.25000 0.03770 0.17753 1.00000
P13 P 0.12797 0.28114 0.03656 1.00000
P14 P 0.37203 0.28114 0.03656 1.00000
H1 H 0.25000 0.61104 0.21643 1.00000
H2 H 0.75000 0.38896 0.78357 1.00000
Pb1 Pb 0.25000 0.53793 0.80055 1.00000
Pb2 Pb 0.75000 0.86788 0.51027 1.00000
Pb3 Pb 0.25000 0.13212 0.48973 1.00000
Pb4 Pb 0.75000 0.46207 0.19945 1.00000
O1 O 0.32726 0.49359 0.97698 1.00000
O2 O 0.17274 0.49359 0.97698 1.00000
O3 O 0.39988 0.52271 0.38502 1.00000
O4 O 0.10012 0.52271 0.38502 1.00000
O5 O 0.75000 0.76468 0.73866 1.00000
O6 O 0.92184 0.66002 0.86421 1.00000
O7 O 0.57816 0.66002 0.86421 1.00000
O8 O 0.46422 0.74468 0.53941 1.00000
O9 O 0.03578 0.74468 0.53941 1.00000
O10 O 0.96131 0.63013 0.24733 1.00000
O11 O 0.53869 0.63013 0.24733 1.00000
O12 O 0.32769 0.79682 0.51226 1.00000
O13 O 0.17231 0.79682 0.51226 1.00000
O14 O 0.91712 0.86231 0.05430 1.00000
O15 O 0.58288 0.86231 0.05430 1.00000
O16 O 0.83046 0.80109 0.23637 1.00000
O17 O 0.66954 0.80109 0.23637 1.00000
O18 O 0.81833 0.95054 0.90906 1.00000
O19 O 0.68167 0.95054 0.90906 1.00000
O20 O 0.25000 0.77312 0.24974 1.00000
O21 O 0.43916 0.90162 0.77261 1.00000
O22 O 0.06084 0.90162 0.77261 1.00000
O23 O 0.91446 0.00595 0.64686 1.00000
O24 O 0.58554 0.00595 0.64686 1.00000
O25 O 0.41446 0.99405 0.35314 1.00000
O26 O 0.08554 0.99405 0.35314 1.00000
O27 O 0.93916 0.09838 0.22739 1.00000
O28 O 0.56084 0.09838 0.22739 1.00000
O29 O 0.75000 0.22688 0.75026 1.00000
O30 O 0.31833 0.04946 0.09094 1.00000
O31 O 0.18167 0.04946 0.09094 1.00000
O32 O 0.16954 0.19891 0.76363 1.00000
O33 O 0.33046 0.19891 0.76363 1.00000
O34 O 0.41712 0.13769 0.94570 1.00000
O35 O 0.08288 0.13769 0.94570 1.00000
O36 O 0.82769 0.20318 0.48774 1.00000
O37 O 0.67231 0.20318 0.48774 1.00000
O38 O 0.46131 0.36987 0.75267 1.00000
O39 O 0.03869 0.36987 0.75267 1.00000
O40 O 0.96422 0.25532 0.46059 1.00000
O41 O 0.53578 0.25532 0.46059 1.00000
O42 O 0.42184 0.33998 0.13579 1.00000
O43 O 0.07816 0.33998 0.13579 1.00000
O44 O 0.25000 0.23532 0.26134 1.00000
O45 O 0.89988 0.47729 0.61498 1.00000
O46 O 0.60012 0.47729 0.61498 1.00000
O47 O 0.67274 0.50641 0.02302 1.00000
O48 O 0.82726 0.50641 0.02302 1.00000
