Ca2PrUCr4O12
Alexandria ALEXAlex-ID: agm011370586 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4E12_3_spg1
PrUO4 CaCr2O4
2024-05-14 21:06:37.791146
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011370586).
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 agm011370586
data_agm011370586
_cell_length_a 7.72833
_cell_length_b 5.38068
_cell_length_c 5.62139
_cell_angle_alpha 90.00286
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 233.75835
_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 0.50000 0.98736 0.05251 1.00000
Ca2 Ca 0.00000 0.48637 0.43735 1.00000
Pr1 Pr 0.50000 0.51573 0.55636 1.00000
U1 U 0.00000 0.01971 0.92196 1.00000
Cr1 Cr 0.24997 0.99639 0.49269 1.00000
Cr2 Cr 0.75010 0.50593 0.00343 1.00000
Cr3 Cr 0.75003 0.99639 0.49269 1.00000
Cr4 Cr 0.24990 0.50593 0.00343 1.00000
O1 O 0.50000 0.09127 0.46175 1.00000
O2 O 0.50000 0.40812 0.97373 1.00000
O3 O 0.00000 0.90139 0.55152 1.00000
O4 O 0.00000 0.63070 0.02734 1.00000
O5 O 0.18391 0.18891 0.19003 1.00000
O6 O 0.81351 0.28907 0.71486 1.00000
O7 O 0.70834 0.80925 0.80236 1.00000
O8 O 0.29035 0.69011 0.30536 1.00000
O9 O 0.29166 0.80925 0.80236 1.00000
O10 O 0.70965 0.69011 0.30536 1.00000
O11 O 0.81609 0.18891 0.19003 1.00000
O12 O 0.18649 0.28907 0.71486 1.00000
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