Sc3(Br2Cl)2
Alexandria ALEXAlex-ID: agm005652949 · Space group: P-6m2 (#187)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_147_spg156
Sc2Br3 Sc2Cl3 ScBr3
2023-06-26 21:05:58.507488
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652949).
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 agm005652949
data_agm005652949
_cell_length_a 3.63749
_cell_length_b 3.63749
_cell_length_c 22.22586
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 119.99999
_cell_volume 254.67940
_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 0.00000 0.00000 0.32286 1.00000
Sc2 Sc 0.00000 0.00000 0.67714 1.00000
Sc3 Sc 0.66667 0.33333 0.00000 1.00000
Br1 Br 0.66667 0.33333 0.40249 1.00000
Br2 Br 0.66667 0.33333 0.75667 1.00000
Br3 Br 0.66667 0.33333 0.24333 1.00000
Br4 Br 0.66667 0.33333 0.59751 1.00000
Cl1 Cl 0.00000 0.00000 0.92805 1.00000
Cl2 Cl 0.00000 0.00000 0.07195 1.00000
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