ScReMo
Alexandria ALEXAlex-ID: agm017337612 · 空间群: Amm2 (#38)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_47_spg38
ScReMo
2024-10-02 04:38:00.412713
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017337612).
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 agm017337612
data_agm017337612
_cell_length_a 5.35620
_cell_length_b 5.35620
_cell_length_c 8.59042
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 119.88754
_cell_volume 213.67268
_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 0.33280 0.66720 0.80821 1.00000
Sc2 Sc 0.66740 0.33260 0.68382 1.00000
Sc3 Sc 0.66740 0.33260 0.31618 1.00000
Sc4 Sc 0.33280 0.66720 0.19179 1.00000
Re1 Re 0.82853 0.17147 0.00000 1.00000
Re2 Re 0.65736 0.82761 0.50000 1.00000
Re3 Re 0.17239 0.34264 0.50000 1.00000
Re4 Re 0.17201 0.82799 0.50000 1.00000
Mo1 Mo 0.99842 0.00158 0.74785 1.00000
Mo2 Mo 0.99842 0.00158 0.25215 1.00000
Mo3 Mo 0.34235 0.17012 0.00000 1.00000
Mo4 Mo 0.82988 0.65765 0.00000 1.00000
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