SrErNiH12
Alexandria ALEXAlex-ID: agm095397490 · 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
ABCD12_20_spg1
SrNiH5 ErH3 H2
2025-06-14 10:20:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm095397490).
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}
}
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# CIF generated by HEAS from Alexandria entry agm095397490
data_agm095397490
_cell_length_a 7.95943
_cell_length_b 4.79971
_cell_length_c 4.72605
_cell_angle_alpha 120.17355
_cell_angle_beta 87.01530
_cell_angle_gamma 102.77139
_cell_volume 151.85087
_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
Sr1 Sr 0.78553 0.28884 0.68747 1.00000
Er1 Er 0.08836 0.09004 0.06902 1.00000
Ni1 Ni 0.98666 0.70424 0.38431 1.00000
H1 H 0.09512 0.58721 0.57190 1.00000
H2 H 0.11232 0.07653 0.55721 1.00000
H3 H 0.10523 0.59175 0.07538 1.00000
H4 H 0.86202 0.31604 0.19109 1.00000
H5 H 0.87136 0.82781 0.19592 1.00000
H6 H 0.86362 0.82313 0.70047 1.00000
H7 H 0.51916 0.60799 0.88763 1.00000
H8 H 0.32343 0.26396 0.42342 1.00000
H9 H 0.43847 0.98209 0.62584 1.00000
H10 H 0.47045 0.84666 0.47259 1.00000
H11 H 0.37610 0.27058 0.27650 1.00000
H12 H 0.60220 0.72312 0.88126 1.00000
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