Li2ScBr5
Alexandria ALEXAlex-ID: agm005877897 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_1038_spg8
ScBr3 LiBr
2023-08-28 10:23:18
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005877897).
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 agm005877897
data_agm005877897
_cell_length_a 6.78076
_cell_length_b 7.63139
_cell_length_c 7.63150
_cell_angle_alpha 67.85035
_cell_angle_beta 58.16401
_cell_angle_gamma 58.16268
_cell_volume 282.33842
_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 0.59590 0.60156 0.04066 1.00000
Li2 Li 0.59596 0.04061 0.60155 1.00000
Sc1 Sc 0.96845 0.02053 0.02051 1.00000
Br1 Br 0.51972 0.26886 0.26889 1.00000
Br2 Br 0.08887 0.32871 0.83055 1.00000
Br3 Br 0.08891 0.83055 0.32868 1.00000
Br4 Br 0.41174 0.76475 0.76475 1.00000
Br5 Br 0.73044 0.92143 0.92142 1.00000
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