U2Br5O
Alexandria ALEXAlex-ID: agm005996299 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_869_spg63
UBr3 UBr4 UO2
2023-09-03 16:00:37
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005996299).
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 agm005996299
data_agm005996299
_cell_length_a 3.44972
_cell_length_b 7.76218
_cell_length_c 20.44031
_cell_angle_alpha 90.00009
_cell_angle_beta 89.99960
_cell_angle_gamma 102.83843
_cell_volume 533.65435
_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
U1 U 0.74686 0.49370 0.32699 1.00000
U2 U 0.74685 0.49370 0.17301 1.00000
U3 U 0.25314 0.50630 0.67301 1.00000
U4 U 0.25315 0.50630 0.82699 1.00000
Br1 Br 0.88886 0.77771 0.88120 1.00000
Br2 Br 0.88885 0.77771 0.61880 1.00000
Br3 Br 0.33787 0.67574 0.41812 1.00000
Br4 Br 0.33787 0.67574 0.08188 1.00000
Br5 Br 0.39614 0.79228 0.25000 1.00000
Br6 Br 0.60386 0.20772 0.75000 1.00000
Br7 Br 0.66213 0.32426 0.58188 1.00000
Br8 Br 0.66213 0.32426 0.91812 1.00000
Br9 Br 0.11114 0.22229 0.11880 1.00000
Br10 Br 0.11115 0.22229 0.38120 1.00000
O1 O 0.78794 0.57587 0.75000 1.00000
O2 O 0.21206 0.42413 0.25000 1.00000
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