Ba2UCr3O12
Alexandria ALEXAlex-ID: agm004494615 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D12_24_spg166
BaUO4 BaCrO4 UO3 Cr2O3
2022-06-20 16:15:33.381301
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004494615).
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 agm004494615
data_agm004494615
_cell_length_a 7.30578
_cell_length_b 7.30578
_cell_length_c 7.30578
_cell_angle_alpha 57.21758
_cell_angle_beta 57.21758
_cell_angle_gamma 57.21758
_cell_volume 258.05953
_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
Ba1 Ba 0.62590 0.62590 0.62590 1.00000
Ba2 Ba 0.37410 0.37410 0.37410 1.00000
U1 U 0.00000 0.00000 0.00000 1.00000
Cr1 Cr 0.50000 0.00000 0.00000 1.00000
Cr2 Cr 0.00000 0.50000 0.00000 1.00000
Cr3 Cr 0.00000 0.00000 0.50000 1.00000
O1 O 0.30285 0.30285 0.92422 1.00000
O2 O 0.90826 0.90826 0.35692 1.00000
O3 O 0.35692 0.90826 0.90826 1.00000
O4 O 0.92422 0.30285 0.30285 1.00000
O5 O 0.90826 0.35692 0.90826 1.00000
O6 O 0.30285 0.92422 0.30285 1.00000
O7 O 0.69715 0.69715 0.07578 1.00000
O8 O 0.09174 0.09174 0.64308 1.00000
O9 O 0.64308 0.09174 0.09174 1.00000
O10 O 0.07578 0.69715 0.69715 1.00000
O11 O 0.09174 0.64308 0.09174 1.00000
O12 O 0.69715 0.07578 0.69715 1.00000
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