CaUCr2O8
Alexandria ALEXAlex-ID: agm004889992 · Space group: I-4m2 (#119)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_512_spg119
CaUO4 UO3 Cr2O3 CaCrO4
2023-01-08 23:44:50.556340
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004889992).
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 agm004889992
data_agm004889992
_cell_length_a 5.96000
_cell_length_b 5.96000
_cell_length_c 5.96000
_cell_angle_alpha 106.81735
_cell_angle_beta 106.81735
_cell_angle_gamma 114.92027
_cell_volume 161.85720
_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 0.00000 0.00000 0.00000 1.00000
U1 U 0.25000 0.75000 0.50000 1.00000
Cr1 Cr 0.75000 0.25000 0.50000 1.00000
Cr2 Cr 0.50000 0.50000 0.00000 1.00000
O1 O 0.37670 0.05124 0.32546 1.00000
O2 O 0.32702 0.52458 0.19756 1.00000
O3 O 0.32702 0.12946 0.80244 1.00000
O4 O 0.72578 0.05124 0.67454 1.00000
O5 O 0.87054 0.67298 0.19756 1.00000
O6 O 0.94876 0.27422 0.32546 1.00000
O7 O 0.94876 0.62330 0.67454 1.00000
O8 O 0.47542 0.67298 0.80244 1.00000
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