Sc4Br3
Alexandria ALEXAlex-ID: agm005487582 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4_126_spg139
Sc2Br3 Sc
2023-03-18 03:12:09.705697
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005487582).
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 agm005487582
data_agm005487582
_cell_length_a 14.92930
_cell_length_b 14.92930
_cell_length_c 14.92930
_cell_angle_alpha 166.65173
_cell_angle_beta 166.65173
_cell_angle_gamma 18.92049
_cell_volume 177.34152
_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 0.86225 0.86225 0.00000 1.00000
Sc2 Sc 0.13775 0.13775 0.00000 1.00000
Sc3 Sc 0.56784 0.56784 0.00000 1.00000
Sc4 Sc 0.43216 0.43216 0.00000 1.00000
Br1 Br 0.00000 0.00000 0.00000 1.00000
Br2 Br 0.68817 0.68817 0.00000 1.00000
Br3 Br 0.31183 0.31183 0.00000 1.00000
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