Sc(GaBr2)4
Alexandria ALEXAlex-ID: agm097955839 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_260_spg8
GaBr GaBr2 ScBr3
2025-06-18 15:10:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097955839).
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}
}
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# CIF generated by HEAS from Alexandria entry agm097955839
data_agm097955839
_cell_length_a 4.99187
_cell_length_b 9.04665
_cell_length_c 12.00918
_cell_angle_alpha 56.20470
_cell_angle_beta 99.81175
_cell_angle_gamma 92.91397
_cell_volume 443.46054
_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 0.33163 0.18787 0.87203 1.00000
Ga1 Ga 0.09146 0.88810 0.10623 1.00000
Ga2 Ga 0.93373 0.54051 0.93158 1.00000
Ga3 Ga 0.75721 0.46239 0.42926 1.00000
Ga4 Ga 0.18001 0.98972 0.47751 1.00000
Br1 Br 0.42533 0.27719 0.04698 1.00000
Br2 Br 0.11621 0.54497 0.22503 1.00000
Br3 Br 0.29131 0.72403 0.71620 1.00000
Br4 Br 0.23697 0.24646 0.63017 1.00000
Br5 Br 0.08024 0.81953 0.35823 1.00000
Br6 Br 0.67485 0.09576 0.43882 1.00000
Br7 Br 0.81686 0.34324 0.79710 1.00000
Br8 Br 0.56420 0.88022 0.97085 1.00000
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