K2NaLiH3
Alexandria ALEXAlex-ID: agm095901162 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D3_344_spg11
KH Na LiH
2025-05-27 15:58:29
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm095901162).
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 agm095901162
data_agm095901162
_cell_length_a 7.39788
_cell_length_b 3.49460
_cell_length_c 11.76450
_cell_angle_alpha 90.00000
_cell_angle_beta 100.31234
_cell_angle_gamma 90.00000
_cell_volume 299.23058
_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 0.84886 0.75002 0.85284 1.00000
K2 K 0.15114 0.25002 0.14716 1.00000
K3 K 0.61133 0.74976 0.35735 1.00000
K4 K 0.38867 0.24976 0.64265 1.00000
Na1 Na 0.65870 0.25004 0.07937 1.00000
Na2 Na 0.34130 0.75004 0.92063 1.00000
Li1 Li 0.93564 0.24970 0.57136 1.00000
Li2 Li 0.06436 0.74970 0.42864 1.00000
H1 H 0.92578 0.24970 0.40762 1.00000
H2 H 0.07422 0.74970 0.59238 1.00000
H3 H 0.86654 0.75002 0.09776 1.00000
H4 H 0.13346 0.25002 0.90224 1.00000
H5 H 0.55143 0.25007 0.87802 1.00000
H6 H 0.44857 0.75007 0.12198 1.00000
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