K2LiBeH5
Alexandria ALEXAlex-ID: agm006998330 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_240_spg36
K2BeH4 LiH
2025-05-27 00:25:44
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006998330).
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 agm006998330
data_agm006998330
_cell_length_a 6.91062
_cell_length_b 6.91062
_cell_length_c 10.47676
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 149.84887
_cell_volume 251.30997
_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 0.16501 0.83499 0.87174 1.00000
K2 K 0.92290 0.07710 0.68791 1.00000
K3 K 0.83499 0.16501 0.37174 1.00000
K4 K 0.07710 0.92290 0.18791 1.00000
Li1 Li 0.14921 0.85079 0.52632 1.00000
Li2 Li 0.85079 0.14921 0.02632 1.00000
Be1 Be 0.45323 0.54677 0.93484 1.00000
Be2 Be 0.54677 0.45323 0.43484 1.00000
H1 H 0.71638 0.28362 0.06963 1.00000
H2 H 0.35555 0.64445 0.87463 1.00000
H3 H 0.53556 0.46444 0.84422 1.00000
H4 H 0.56639 0.43361 0.57571 1.00000
H5 H 0.03561 0.96439 0.43910 1.00000
H6 H 0.28362 0.71638 0.56963 1.00000
H7 H 0.64445 0.35555 0.37463 1.00000
H8 H 0.46444 0.53556 0.34422 1.00000
H9 H 0.43361 0.56639 0.07571 1.00000
H10 H 0.96439 0.03561 0.93910 1.00000
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