U4In2Se5O4
Alexandria ALEXAlex-ID: agm009604267 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C4D5_1_spg1
USeO InSe In
2024-03-31 18:31:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009604267).
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
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# CIF generated by HEAS from Alexandria entry agm009604267
data_agm009604267
_cell_length_a 3.83547
_cell_length_b 7.55977
_cell_length_c 11.55787
_cell_angle_alpha 101.25905
_cell_angle_beta 101.51459
_cell_angle_gamma 89.99932
_cell_volume 321.79461
_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 0.16225 0.58585 0.36179 1.00000
U2 U 0.17553 0.09093 0.38425 1.00000
U3 U 0.81323 0.41569 0.61197 1.00000
U4 U 0.81202 0.90269 0.61182 1.00000
In1 In 0.43386 0.23919 0.99546 1.00000
In2 In 0.86546 0.85464 0.00034 1.00000
Se1 Se 0.39547 0.70147 0.74762 1.00000
Se2 Se 0.38824 0.19573 0.73906 1.00000
Se3 Se 0.60019 0.29024 0.25924 1.00000
Se4 Se 0.59489 0.81823 0.25036 1.00000
Se5 Se 0.97060 0.49674 0.05369 1.00000
O1 O 0.73931 0.62387 0.48930 1.00000
O2 O 0.74636 0.12628 0.50210 1.00000
O3 O 0.24408 0.37951 0.49765 1.00000
O4 O 0.24252 0.87094 0.49534 1.00000
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