K2PrPCO7
Alexandria ALEXAlex-ID: agm003230892 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E7_10_spg11
K3Pr(PO4)2 K5Pr(CO3)4 PrPO4
2021-12-10 20:35:16.475583
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003230892).
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 agm003230892
data_agm003230892
_cell_length_a 7.37145
_cell_length_b 5.71107
_cell_length_c 10.18647
_cell_angle_alpha 88.58707
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 428.70821
_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
K1 K 0.01453 0.26248 0.79333 1.00000
K2 K 0.48547 0.26248 0.79333 1.00000
K3 K 0.51453 0.73752 0.20667 1.00000
K4 K 0.98547 0.73752 0.20667 1.00000
Pr1 Pr 0.75000 0.80289 0.60910 1.00000
Pr2 Pr 0.25000 0.19711 0.39090 1.00000
P1 P 0.25000 0.70733 0.56936 1.00000
P2 P 0.75000 0.29267 0.43064 1.00000
C1 C 0.75000 0.75020 0.89270 1.00000
C2 C 0.25000 0.24980 0.10730 1.00000
O1 O 0.25000 0.28597 0.98458 1.00000
O2 O 0.75000 0.95962 0.83681 1.00000
O3 O 0.75000 0.57497 0.80913 1.00000
O4 O 0.07665 0.81251 0.63178 1.00000
O5 O 0.42335 0.81251 0.63178 1.00000
O6 O 0.75000 0.22516 0.58118 1.00000
O7 O 0.25000 0.43444 0.58491 1.00000
O8 O 0.75000 0.56556 0.41509 1.00000
O9 O 0.25000 0.77484 0.41882 1.00000
O10 O 0.57665 0.18749 0.36822 1.00000
O11 O 0.92335 0.18749 0.36822 1.00000
O12 O 0.25000 0.42503 0.19087 1.00000
O13 O 0.25000 0.04038 0.16319 1.00000
O14 O 0.75000 0.71403 0.01542 1.00000
