Sc3SeBr7
Alexandria ALEXAlex-ID: agm005960656 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C7_23_spg8
ScSeBr ScBr3
2023-08-12 11:08:52.308381
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005960656).
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 agm005960656
data_agm005960656
_cell_length_a 7.76594
_cell_length_b 7.76638
_cell_length_c 7.90734
_cell_angle_alpha 75.91127
_cell_angle_beta 60.58980
_cell_angle_gamma 60.00187
_cell_volume 359.80001
_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 0.06063 0.26595 0.61278 1.00000
Sc2 Sc 0.58021 0.74642 0.61261 1.00000
Sc3 Sc 0.06076 0.74642 0.61261 1.00000
Se1 Se 0.79099 0.58685 0.83118 1.00000
Br1 Br 0.35096 0.91923 0.37885 1.00000
Br2 Br 0.29014 0.59849 0.82123 1.00000
Br3 Br 0.85291 0.90859 0.38558 1.00000
Br4 Br 0.28972 0.08113 0.82202 1.00000
Br5 Br 0.80713 0.08113 0.82202 1.00000
Br6 Br 0.33738 0.42416 0.38496 1.00000
Br7 Br 0.85350 0.42416 0.38496 1.00000
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