K2(ErH3)3
Alexandria ALEXAlex-ID: agm006206282 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_839_spg1
ErH3 ErH2 KH
2024-02-07 10:58:51
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006206282).
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 agm006206282
data_agm006206282
_cell_length_a 3.63165
_cell_length_b 3.62875
_cell_length_c 16.63108
_cell_angle_alpha 91.31656
_cell_angle_beta 90.30416
_cell_angle_gamma 120.02320
_cell_volume 189.67678
_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
K1 K 0.36982 0.11059 0.61717 1.00000
K2 K 0.77319 0.89072 0.39415 1.00000
Er1 Er 0.09053 0.53011 0.19036 1.00000
Er2 Er 0.73876 0.83402 0.00172 1.00000
Er3 Er 0.05341 0.47124 0.81418 1.00000
H1 H 0.75417 0.85885 0.16266 1.00000
H2 H 0.43014 0.20720 0.27144 1.00000
H3 H 0.40463 0.16611 0.99522 1.00000
H4 H 0.71215 0.79222 0.73504 1.00000
H5 H 0.72529 0.81284 0.87021 1.00000
H6 H 0.41874 0.18907 0.14368 1.00000
H7 H 0.38538 0.13583 0.80018 1.00000
H8 H 0.06596 0.49124 0.94062 1.00000
H9 H 0.07783 0.50995 0.06335 1.00000
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