AcScIn2O6
Alexandria ALEXAlex-ID: agm004951990 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_266_spg146
AcScO3 In2O3
2022-07-31 04:44:13.479697
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004951990).
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 agm004951990
data_agm004951990
_cell_length_a 5.73934
_cell_length_b 5.73941
_cell_length_c 5.98687
_cell_angle_alpha 61.35997
_cell_angle_beta 61.36040
_cell_angle_gamma 59.99848
_cell_volume 142.24533
_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
Ac1 Ac 0.78827 0.78829 0.63518 1.00000
Sc1 Sc 0.31442 0.31445 0.05669 1.00000
In1 In 0.52609 0.52606 0.42181 1.00000
In2 In 0.01552 0.01552 0.95343 1.00000
O1 O 0.61043 0.24063 0.22916 1.00000
O2 O 0.24065 0.91978 0.22913 1.00000
O3 O 0.91978 0.61044 0.22914 1.00000
O4 O 0.35749 0.71406 0.75353 1.00000
O5 O 0.71404 0.17491 0.75358 1.00000
O6 O 0.17491 0.35747 0.75355 1.00000
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