U2HI5
Alexandria ALEXAlex-ID: agm005996853 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_874_spg63
UI3 UHI2
2023-07-10 14:29:44.745577
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005996853).
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 agm005996853
data_agm005996853
_cell_length_a 3.75360
_cell_length_b 8.28856
_cell_length_c 19.93553
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.08713
_cell_volume 604.12293
_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 0.79477 0.58954 0.32377 1.00000
U2 U 0.79477 0.58954 0.17623 1.00000
U3 U 0.20523 0.41046 0.67623 1.00000
U4 U 0.20523 0.41046 0.82377 1.00000
H1 H 0.73040 0.46080 0.75000 1.00000
H2 H 0.26960 0.53920 0.25000 1.00000
I1 I 0.85447 0.70895 0.85652 1.00000
I2 I 0.85447 0.70895 0.64348 1.00000
I3 I 0.36359 0.72718 0.43563 1.00000
I4 I 0.36359 0.72718 0.06437 1.00000
I5 I 0.43828 0.87657 0.25000 1.00000
I6 I 0.56172 0.12343 0.75000 1.00000
I7 I 0.63641 0.27282 0.56437 1.00000
I8 I 0.63641 0.27282 0.93563 1.00000
I9 I 0.14553 0.29105 0.14348 1.00000
I10 I 0.14553 0.29105 0.35652 1.00000
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