PrCO4
Alexandria ALEXAlex-ID: agm003229844 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_2_spg62
PrCO4
2021-12-10 18:01:39.897315
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003229844).
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 agm003229844
data_agm003229844
_cell_length_a 5.02093
_cell_length_b 7.53623
_cell_length_c 8.23629
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 311.65198
_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 0.25000 0.35313 0.32773 1.00000
Pr2 Pr 0.25000 0.85313 0.17227 1.00000
Pr3 Pr 0.75000 0.64687 0.67227 1.00000
Pr4 Pr 0.75000 0.14687 0.82773 1.00000
C1 C 0.25000 0.30800 0.68717 1.00000
C2 C 0.25000 0.80800 0.81283 1.00000
C3 C 0.75000 0.69200 0.31283 1.00000
C4 C 0.75000 0.19200 0.18717 1.00000
O1 O 0.25000 0.04016 0.40844 1.00000
O2 O 0.25000 0.54016 0.09156 1.00000
O3 O 0.75000 0.95984 0.59156 1.00000
O4 O 0.75000 0.45984 0.90844 1.00000
O5 O 0.75000 0.29490 0.31109 1.00000
O6 O 0.75000 0.79490 0.18891 1.00000
O7 O 0.25000 0.70510 0.68891 1.00000
O8 O 0.25000 0.20510 0.81109 1.00000
O9 O 0.97392 0.64424 0.37904 1.00000
O10 O 0.52608 0.14424 0.12096 1.00000
O11 O 0.47392 0.35576 0.62096 1.00000
O12 O 0.02608 0.85576 0.87904 1.00000
O13 O 0.02608 0.35576 0.62096 1.00000
O14 O 0.47392 0.85576 0.87904 1.00000
O15 O 0.52608 0.64424 0.37904 1.00000
O16 O 0.97392 0.14424 0.12096 1.00000
