ScReB2
Alexandria ALEXAlex-ID: agm005695079 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_469_spg62
Sc2Re3B4 ScB2
2023-07-11 19:43:12.182792
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005695079).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005695079
data_agm005695079
_cell_length_a 3.22540
_cell_length_b 5.90376
_cell_length_c 10.06349
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 191.62903
_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 0.75000 0.38996 0.35818 1.00000
Sc2 Sc 0.25000 0.61004 0.64182 1.00000
Sc3 Sc 0.75000 0.88996 0.14182 1.00000
Sc4 Sc 0.25000 0.11004 0.85818 1.00000
Re1 Re 0.75000 0.36096 0.06161 1.00000
Re2 Re 0.25000 0.63904 0.93839 1.00000
Re3 Re 0.75000 0.86096 0.43839 1.00000
Re4 Re 0.25000 0.13904 0.56161 1.00000
B1 B 0.25000 0.03474 0.32548 1.00000
B2 B 0.75000 0.96526 0.67452 1.00000
B3 B 0.25000 0.53474 0.17452 1.00000
B4 B 0.75000 0.46526 0.82548 1.00000
B5 B 0.25000 0.22040 0.18992 1.00000
B6 B 0.75000 0.77960 0.81008 1.00000
B7 B 0.25000 0.72040 0.31008 1.00000
B8 B 0.75000 0.27960 0.68992 1.00000
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