LiSc2ReO6
Alexandria ALEXAlex-ID: agm004950893 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_266_spg146
LiReO4 LiScO2 Sc2O3 Re
2022-07-26 20:41:53.867754
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004950893).
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 agm004950893
data_agm004950893
_cell_length_a 5.27956
_cell_length_b 5.27975
_cell_length_c 5.70867
_cell_angle_alpha 62.45848
_cell_angle_beta 62.45928
_cell_angle_gamma 60.00331
_cell_volume 116.52573
_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
Li1 Li 0.79325 0.79335 0.62027 1.00000
Sc1 Sc 0.52228 0.52244 0.43280 1.00000
Sc2 Sc 0.01634 0.01623 0.95127 1.00000
Re1 Re 0.32319 0.32320 0.03043 1.00000
O1 O 0.58643 0.23878 0.23352 1.00000
O2 O 0.23877 0.94124 0.23360 1.00000
O3 O 0.94127 0.58625 0.23339 1.00000
O4 O 0.40607 0.70853 0.75996 1.00000
O5 O 0.70846 0.12552 0.76007 1.00000
O6 O 0.12554 0.40605 0.75990 1.00000
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