CaPrIO2
Alexandria ALEXAlex-ID: agm005010301 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_1748_spg11
PrIO CaO
2022-08-04 13:12:29.703381
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005010301).
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 agm005010301
data_agm005010301
_cell_length_a 4.31483
_cell_length_b 7.17726
_cell_length_c 8.20564
_cell_angle_alpha 101.59370
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 248.93319
_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
Ca1 Ca 0.25000 0.61951 0.89711 1.00000
Ca2 Ca 0.75000 0.38049 0.10289 1.00000
Pr1 Pr 0.25000 0.65390 0.39891 1.00000
Pr2 Pr 0.75000 0.34610 0.60109 1.00000
I1 I 0.25000 0.02402 0.75128 1.00000
I2 I 0.75000 0.97598 0.24872 1.00000
O1 O 0.75000 0.52197 0.38852 1.00000
O2 O 0.25000 0.47803 0.61148 1.00000
O3 O 0.75000 0.50317 0.86747 1.00000
O4 O 0.25000 0.49683 0.13253 1.00000
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