Sc3H9W2
Alexandria ALEXAlex-ID: agm006196897 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_196_spg12
ScH3 W
2024-02-02 10:07:44
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006196897).
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
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# CIF generated by HEAS from Alexandria entry agm006196897
data_agm006196897
_cell_length_a 4.84756
_cell_length_b 4.84813
_cell_length_c 6.11002
_cell_angle_alpha 90.00437
_cell_angle_beta 90.00483
_cell_angle_gamma 120.00665
_cell_volume 124.34886
_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
W1 W 0.33338 0.66662 0.81708 1.00000
W2 W 0.66662 0.33338 0.18292 1.00000
Sc1 Sc 0.33338 0.66663 0.34502 1.00000
Sc2 Sc 0.00000 0.00000 0.00000 1.00000
Sc3 Sc 0.66662 0.33337 0.65498 1.00000
H1 H 0.84033 0.68124 0.35441 1.00000
H2 H 0.83994 0.16003 0.35551 1.00000
H3 H 0.50000 0.00000 0.00000 1.00000
H4 H 0.16006 0.83997 0.64449 1.00000
H5 H 0.68124 0.84032 0.64560 1.00000
H6 H 0.31876 0.15968 0.35440 1.00000
H7 H 0.15967 0.31876 0.64559 1.00000
H8 H 0.00000 0.50000 0.00000 1.00000
H9 H 0.50000 0.50000 0.00000 1.00000
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