Zr3ZnPb5WO15
Alexandria ALEXAlex-ID: agm010677589 · Space group: P1 (#1)
Basic Information
Formula
Zr3ZnPb5WO15
Alex-ID
agm010677589
Elements
5
Sites
50
Space group
P1 (#1)
Crystal system
triclinic
Volume
724.04
ų
Cell a
5.9131
Å
Cell b
5.9539
Å
Cell c
20.5672
Å
α angle
89.94
°
β angle
89.87
°
γ angle
90.59
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Zr3ZnPb5WO15
Zr
6.00 · 12.0%
Zn
2.00 · 4.0%
Pb
10.00 · 20.0%
W
2.00 · 4.0%
O
30.00 · 60.0%
Energy & Stability
Energy above hull
0.0428
eV/atom
Formation energy
-2.4366
eV/atom
Corrected total energy
-387.4099
eV
Raw total energy
-357.6392
eV
Electronic Structure
Indirect band gap
2.7767
eV
Direct band gap
2.7767
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D5E15_0_spg129
Decomposition
PbWO4 PbO ZnO ZrO2
Computed at
2024-12-09 01:55:37.933927
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: agm010677589).
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 agm010677589
data_agm010677589
_cell_length_a 5.91306
_cell_length_b 5.95387
_cell_length_c 20.56716
_cell_angle_alpha 89.93728
_cell_angle_beta 89.87362
_cell_angle_gamma 90.59170
_cell_volume 724.03809
_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 0.00554 0.48389 0.29511 1.00000
Zr2 Zr 0.99284 0.50507 0.70597 1.00000
Zr3 Zr 0.50293 0.99828 0.29745 1.00000
Zr4 Zr 0.49314 0.01349 0.70754 1.00000
Zr5 Zr 0.49494 0.00430 0.50092 1.00000
Zr6 Zr 0.99662 0.49203 0.50065 1.00000
Zn1 Zn 0.49245 0.05073 0.90560 1.00000
Zn2 Zn 0.01651 0.48818 0.10046 1.00000
Pb1 Pb 0.51578 0.55045 0.00924 1.00000
Pb2 Pb 0.52700 0.48028 0.20079 1.00000
Pb3 Pb 0.48473 0.52476 0.40974 1.00000
Pb4 Pb 0.50856 0.57131 0.81717 1.00000
Pb5 Pb 0.99777 0.01765 0.00958 1.00000
Pb6 Pb 0.01073 0.93249 0.19943 1.00000
Pb7 Pb 0.99600 0.96303 0.40253 1.00000
Pb8 Pb 0.95894 0.03814 0.81585 1.00000
Pb9 Pb 0.48610 0.54829 0.61312 1.00000
Pb10 Pb 0.97290 0.03621 0.61087 1.00000
W1 W 0.49762 0.00978 0.09509 1.00000
W2 W 0.01142 0.49858 0.90750 1.00000
O1 O 0.72459 0.24524 0.08000 1.00000
O2 O 0.03151 0.50406 0.99898 1.00000
O3 O 0.93913 0.52767 0.19344 1.00000
O4 O 0.79604 0.19730 0.70391 1.00000
O5 O 0.05436 0.53860 0.39519 1.00000
O6 O 0.96833 0.46356 0.60137 1.00000
O7 O 0.80715 0.21593 0.90946 1.00000
O8 O 0.96497 0.47452 0.80756 1.00000
O9 O 0.25379 0.22374 0.09736 1.00000
O10 O 0.22223 0.21941 0.28538 1.00000
O11 O 0.21878 0.21170 0.49699 1.00000
O12 O 0.27585 0.27342 0.69882 1.00000
O13 O 0.25673 0.29086 0.89574 1.00000
O14 O 0.28306 0.75646 0.10542 1.00000
O15 O 0.45080 0.97292 0.99950 1.00000
O16 O 0.54651 0.02337 0.18835 1.00000
O17 O 0.23257 0.76311 0.69454 1.00000
O18 O 0.20332 0.74855 0.89202 1.00000
O19 O 0.45688 0.95564 0.39581 1.00000
O20 O 0.53657 0.97602 0.80825 1.00000
O21 O 0.70614 0.29620 0.29982 1.00000
O22 O 0.54476 0.98392 0.60166 1.00000
O23 O 0.72628 0.26577 0.48481 1.00000
O24 O 0.74240 0.78468 0.08346 1.00000
O25 O 0.79376 0.79740 0.29786 1.00000
O26 O 0.77892 0.76883 0.48793 1.00000
O27 O 0.71263 0.70752 0.70243 1.00000
O28 O 0.73599 0.67739 0.90788 1.00000
O29 O 0.28161 0.72673 0.27510 1.00000
O30 O 0.29183 0.70252 0.50636 1.00000
