U(AsO3)2
Alexandria ALEXAlex-ID: agm014728252 · Space group: Pnnm (#58)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_7_spg14
UO3 As2O3
2025-04-01 08:57:37
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014728252).
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 agm014728252
data_agm014728252
_cell_length_a 5.71418
_cell_length_b 7.68971
_cell_length_c 8.64956
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 380.06516
_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 0.50000 0.00000 0.00000 1.00000
U2 U 0.00000 0.50000 0.50000 1.00000
As1 As 0.00000 0.06323 0.72359 1.00000
As2 As 0.50000 0.56323 0.77641 1.00000
As3 As 0.50000 0.43677 0.22359 1.00000
As4 As 0.00000 0.93677 0.27641 1.00000
O1 O 0.73865 0.39855 0.35617 1.00000
O2 O 0.00000 0.27557 0.63302 1.00000
O3 O 0.76135 0.10145 0.85617 1.00000
O4 O 0.73865 0.60145 0.64383 1.00000
O5 O 0.50000 0.77557 0.86698 1.00000
O6 O 0.76135 0.89855 0.14383 1.00000
O7 O 0.26135 0.60145 0.64383 1.00000
O8 O 0.00000 0.72443 0.36698 1.00000
O9 O 0.23865 0.89855 0.14383 1.00000
O10 O 0.26135 0.39855 0.35617 1.00000
O11 O 0.50000 0.22443 0.13302 1.00000
O12 O 0.23865 0.10145 0.85617 1.00000
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