CoPHPbO5
Alexandria ALEXAlex-ID: agm006338301 · Space group: P2_12_12_1 (#19)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCDE5_1_spg19
CoO Co2PHO5 P2Pb3O8 H2O
2024-07-21 16:14:54.288732
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006338301).
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
@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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm006338301
data_agm006338301
_cell_length_a 5.96783
_cell_length_b 7.96671
_cell_length_c 9.78592
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 465.26138
_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
Co1 Co 0.65475 0.71984 0.56556 1.00000
Co2 Co 0.15475 0.78016 0.43444 1.00000
Co3 Co 0.34525 0.21984 0.93444 1.00000
Co4 Co 0.84525 0.28016 0.06556 1.00000
P1 P 0.49757 0.85291 0.84630 1.00000
P2 P 0.99757 0.64709 0.15370 1.00000
P3 P 0.50243 0.35291 0.65370 1.00000
P4 P 0.00243 0.14709 0.34630 1.00000
H1 H 0.97624 0.51977 0.51546 1.00000
H2 H 0.47624 0.98023 0.48454 1.00000
H3 H 0.02376 0.01977 0.98454 1.00000
H4 H 0.52376 0.48023 0.01546 1.00000
Pb1 Pb 0.54027 0.86237 0.17906 1.00000
Pb2 Pb 0.04027 0.63763 0.82094 1.00000
Pb3 Pb 0.45973 0.36237 0.32094 1.00000
Pb4 Pb 0.95973 0.13763 0.67906 1.00000
O1 O 0.96279 0.98245 0.42956 1.00000
O2 O 0.46279 0.51755 0.57044 1.00000
O3 O 0.03721 0.48245 0.07044 1.00000
O4 O 0.53721 0.01755 0.92956 1.00000
O5 O 0.97815 0.79582 0.05244 1.00000
O6 O 0.47815 0.70418 0.94756 1.00000
O7 O 0.02185 0.29582 0.44756 1.00000
O8 O 0.52185 0.20418 0.55244 1.00000
O9 O 0.20763 0.67085 0.25122 1.00000
O10 O 0.70763 0.82915 0.74878 1.00000
O11 O 0.79237 0.17085 0.24878 1.00000
O12 O 0.29237 0.32915 0.75122 1.00000
O13 O 0.21688 0.13419 0.25676 1.00000
O14 O 0.71688 0.36581 0.74324 1.00000
O15 O 0.78312 0.63419 0.24324 1.00000
O16 O 0.28312 0.86581 0.75676 1.00000
O17 O 0.96667 0.63587 0.55060 1.00000
O18 O 0.46667 0.86413 0.44940 1.00000
O19 O 0.03333 0.13587 0.94940 1.00000
O20 O 0.53333 0.36413 0.05060 1.00000
