ScH11(IO3)2
Alexandria ALEXAlex-ID: agm005276785 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6D11_9_spg2
ScH11(IO3)2
2023-05-30 05:31:30.476603
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005276785).
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 agm005276785
data_agm005276785
_cell_length_a 8.19132
_cell_length_b 8.54251
_cell_length_c 9.10312
_cell_angle_alpha 75.30921
_cell_angle_beta 64.44193
_cell_angle_gamma 76.50976
_cell_volume 550.24131
_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
Sc1 Sc 0.04444 0.64954 0.82850 1.00000
Sc2 Sc 0.95556 0.35046 0.17150 1.00000
H1 H 0.93243 0.68144 0.15210 1.00000
H2 H 0.06757 0.31856 0.84790 1.00000
H3 H 0.17399 0.80736 0.49076 1.00000
H4 H 0.82601 0.19264 0.50924 1.00000
H5 H 0.13725 0.94937 0.58767 1.00000
H6 H 0.86275 0.05063 0.41233 1.00000
H7 H 0.85136 0.49373 0.72265 1.00000
H8 H 0.14864 0.50627 0.27735 1.00000
H9 H 0.86502 0.66915 0.60782 1.00000
H10 H 0.13498 0.33085 0.39218 1.00000
H11 H 0.67848 0.80593 0.99863 1.00000
H12 H 0.32152 0.19407 0.00137 1.00000
H13 H 0.77107 0.94674 0.85562 1.00000
H14 H 0.22893 0.05326 0.14438 1.00000
H15 H 0.25294 0.77741 0.94767 1.00000
H16 H 0.74706 0.22259 0.05233 1.00000
H17 H 0.27500 0.89026 0.77242 1.00000
H18 H 0.72500 0.10974 0.22758 1.00000
H19 H 0.42172 0.52296 0.69282 1.00000
H20 H 0.57828 0.47704 0.30718 1.00000
H21 H 0.31932 0.43199 0.63604 1.00000
H22 H 0.68068 0.56801 0.36396 1.00000
I1 I 0.27406 0.17654 0.59116 1.00000
I2 I 0.72594 0.82346 0.40884 1.00000
I3 I 0.64976 0.25932 0.81195 1.00000
I4 I 0.35024 0.74068 0.18805 1.00000
O1 O 0.98202 0.59825 0.08029 1.00000
O2 O 0.01798 0.40175 0.91971 1.00000
O3 O 0.09809 0.84421 0.59785 1.00000
O4 O 0.90191 0.15579 0.40215 1.00000
O5 O 0.91355 0.59110 0.68582 1.00000
O6 O 0.08645 0.40890 0.31418 1.00000
O7 O 0.79695 0.83431 0.91121 1.00000
O8 O 0.20305 0.16569 0.08879 1.00000
O9 O 0.23132 0.78856 0.84635 1.00000
O10 O 0.76868 0.21144 0.15365 1.00000
O11 O 0.31763 0.53906 0.66152 1.00000
O12 O 0.68237 0.46094 0.33848 1.00000
