ScBCl
Alexandria ALEXAlex-ID: agm069308742 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_634_spg2
Sc4BCl6 ScB2 ScCl3
2025-04-14 23:34:36
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm069308742).
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 agm069308742
data_agm069308742
_cell_length_a 3.29769
_cell_length_b 3.29769
_cell_length_c 10.66879
_cell_angle_alpha 88.74338
_cell_angle_beta 91.25662
_cell_angle_gamma 119.99468
_cell_volume 100.45005
_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 0.99255 0.00745 0.34230 1.00000
Sc2 Sc 0.00745 0.99255 0.65770 1.00000
B1 B 0.66631 0.33369 0.49294 1.00000
B2 B 0.33369 0.66631 0.50706 1.00000
Cl1 Cl 0.68167 0.31833 0.81718 1.00000
Cl2 Cl 0.31833 0.68167 0.18282 1.00000
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