ScZn3H8
Alexandria ALEXAlex-ID: agm007443616 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C8_37_spg12
ZnH2 ScH3 Zn
2024-02-08 06:02:30
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007443616).
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 agm007443616
data_agm007443616
_cell_length_a 4.88393
_cell_length_b 4.88393
_cell_length_c 5.73884
_cell_angle_alpha 89.20030
_cell_angle_beta 89.20030
_cell_angle_gamma 62.87768
_cell_volume 121.81839
_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 0.97954 0.02046 0.00000 1.00000
Zn1 Zn 0.97193 0.02807 0.50000 1.00000
Zn2 Zn 0.30915 0.38330 0.15933 1.00000
Zn3 Zn 0.61670 0.69085 0.84067 1.00000
H1 H 0.95416 0.62708 0.00656 1.00000
H2 H 0.66846 0.15282 0.27656 1.00000
H3 H 0.07740 0.25083 0.30478 1.00000
H4 H 0.37292 0.04584 0.99344 1.00000
H5 H 0.74917 0.92260 0.69522 1.00000
H6 H 0.25681 0.80480 0.71141 1.00000
H7 H 0.84718 0.33154 0.72344 1.00000
H8 H 0.19520 0.74319 0.28859 1.00000
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