PrP2H2CO6
Alexandria ALEXAlex-ID: agm005247565 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D2E6_35_spg12
Pr(PO3)3 PrPO4 H4C C P
2023-05-09 13:24:16.041389
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005247565).
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 agm005247565
data_agm005247565
_cell_length_a 8.31513
_cell_length_b 8.31513
_cell_length_c 5.35249
_cell_angle_alpha 80.29742
_cell_angle_beta 80.29742
_cell_angle_gamma 120.12081
_cell_volume 301.30300
_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
Pr1 Pr 0.77219 0.22781 0.50000 1.00000
Pr2 Pr 0.22781 0.77219 0.50000 1.00000
P1 P 0.85010 0.62865 0.12030 1.00000
P2 P 0.62865 0.85010 0.12030 1.00000
P3 P 0.14990 0.37135 0.87970 1.00000
P4 P 0.37135 0.14990 0.87970 1.00000
H1 H 0.68782 0.68782 0.46884 1.00000
H2 H 0.31218 0.31218 0.53116 1.00000
H3 H 0.90297 0.90297 0.25339 1.00000
H4 H 0.09703 0.09703 0.74661 1.00000
C1 C 0.76896 0.76896 0.25806 1.00000
C2 C 0.23104 0.23104 0.74194 1.00000
O1 O 0.02885 0.39821 0.70341 1.00000
O2 O 0.39821 0.02885 0.70341 1.00000
O3 O 0.97115 0.60179 0.29659 1.00000
O4 O 0.60179 0.97115 0.29659 1.00000
O5 O 0.67432 0.41256 0.18601 1.00000
O6 O 0.41256 0.67432 0.18601 1.00000
O7 O 0.32568 0.58744 0.81399 1.00000
O8 O 0.58744 0.32568 0.81399 1.00000
O9 O 0.03569 0.26971 0.17107 1.00000
O10 O 0.26971 0.03569 0.17107 1.00000
O11 O 0.96431 0.73029 0.82893 1.00000
O12 O 0.73029 0.96431 0.82893 1.00000
