InHSeO4
Alexandria ALEXAlex-ID: agm005228778 · Space group: Pna2_1 (#33)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_369_spg33
InHSeO4
2023-05-11 09:00:54.873143
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005228778).
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 agm005228778
data_agm005228778
_cell_length_a 4.86995
_cell_length_b 6.40244
_cell_length_c 12.12392
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 378.01864
_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
In1 In 0.48791 0.97077 0.00910 1.00000
In2 In 0.98791 0.47077 0.49090 1.00000
In3 In 0.51209 0.47077 0.99090 1.00000
In4 In 0.01209 0.97077 0.50910 1.00000
H1 H 0.97216 0.09073 0.88613 1.00000
H2 H 0.02784 0.59073 0.11387 1.00000
H3 H 0.47216 0.59073 0.61387 1.00000
H4 H 0.52784 0.09073 0.38613 1.00000
Se1 Se 0.98442 0.74772 0.81079 1.00000
Se2 Se 0.51558 0.74772 0.31079 1.00000
Se3 Se 0.01558 0.24772 0.18921 1.00000
Se4 Se 0.48442 0.24772 0.68921 1.00000
O1 O 0.74908 0.72896 0.91963 1.00000
O2 O 0.75092 0.72896 0.41963 1.00000
O3 O 0.25092 0.22896 0.08037 1.00000
O4 O 0.24908 0.22896 0.58037 1.00000
O5 O 0.13693 0.99412 0.86519 1.00000
O6 O 0.27810 0.56737 0.34125 1.00000
O7 O 0.86307 0.49412 0.13481 1.00000
O8 O 0.72190 0.06737 0.65875 1.00000
O9 O 0.77810 0.06737 0.15875 1.00000
O10 O 0.63693 0.49412 0.63481 1.00000
O11 O 0.22190 0.56737 0.84125 1.00000
O12 O 0.36307 0.99412 0.36519 1.00000
O13 O 0.67980 0.20694 0.92094 1.00000
O14 O 0.82020 0.20694 0.42094 1.00000
O15 O 0.32020 0.70694 0.07906 1.00000
O16 O 0.17980 0.70694 0.57906 1.00000
