InO3
Alexandria ALEXAlex-ID: agm005257612 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_1101_spg44
InO5 In2O3
2023-05-07 10:06:46.686512
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005257612).
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 agm005257612
data_agm005257612
_cell_length_a 6.78456
_cell_length_b 6.78456
_cell_length_c 6.78456
_cell_angle_alpha 118.92053
_cell_angle_beta 108.70703
_cell_angle_gamma 101.28414
_cell_volume 234.59122
_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 0.00043 0.50371 0.00360 1.00000
In2 In 0.50011 0.50371 0.50328 1.00000
In3 In 0.49989 0.00317 0.00360 1.00000
In4 In 0.99957 0.00317 0.50328 1.00000
O1 O 0.86604 0.77123 0.90519 1.00000
O2 O 0.13401 0.23560 0.10159 1.00000
O3 O 0.86599 0.96757 0.10159 1.00000
O4 O 0.13396 0.03914 0.90519 1.00000
O5 O 0.41567 0.83959 0.25526 1.00000
O6 O 0.58425 0.16722 0.75147 1.00000
O7 O 0.58433 0.83959 0.42391 1.00000
O8 O 0.41575 0.16722 0.58297 1.00000
O9 O 0.65483 0.34661 0.31490 1.00000
O10 O 0.34517 0.66007 0.69178 1.00000
O11 O 0.96828 0.66007 0.31490 1.00000
O12 O 0.03172 0.34661 0.69178 1.00000
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