ErZn2H7
Alexandria ALEXAlex-ID: agm099080217 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_2_spg5
ZnH2 ErH3
2025-05-27 06:35:30
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099080217).
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 agm099080217
data_agm099080217
_cell_length_a 4.46551
_cell_length_b 6.04602
_cell_length_c 6.36566
_cell_angle_alpha 138.24244
_cell_angle_beta 89.89836
_cell_angle_gamma 88.39615
_cell_volume 114.34680
_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
Er1 Er 0.69393 0.56071 0.94755 1.00000
Zn1 Zn 0.22533 0.09414 0.49110 1.00000
Zn2 Zn 0.66428 0.86682 0.64966 1.00000
H1 H 0.06089 0.43731 0.64709 1.00000
H2 H 0.66196 0.54276 0.27002 1.00000
H3 H 0.40890 0.19382 0.80925 1.00000
H4 H 0.59577 0.12595 0.41557 1.00000
H5 H 0.93050 0.12408 0.75041 1.00000
H6 H 0.16837 0.71589 0.14547 1.00000
H7 H 0.59007 0.83851 0.87389 1.00000
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