ScBr3F5
Alexandria ALEXAlex-ID: agm072264293 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_1103_spg1
BrF3 Br ScF3
2024-09-24 11:02:27.277736
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072264293).
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
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# CIF generated by HEAS from Alexandria entry agm072264293
data_agm072264293
_cell_length_a 3.23139
_cell_length_b 6.79111
_cell_length_c 10.60179
_cell_angle_alpha 115.63984
_cell_angle_beta 82.94783
_cell_angle_gamma 90.37423
_cell_volume 207.87560
_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 0.74929 0.05845 0.72190 1.00000
Br1 Br 0.94121 0.47553 0.27662 1.00000
Br2 Br 0.62734 0.78082 0.98734 1.00000
Br3 Br 0.86860 0.35632 0.45152 1.00000
F1 F 0.55384 0.72377 0.14494 1.00000
F2 F 0.79026 0.25602 0.62975 1.00000
F3 F 0.70907 0.84231 0.81134 1.00000
F4 F 0.29566 0.88932 0.60122 1.00000
F5 F 0.20072 0.21586 0.84769 1.00000
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