NaLiH2
Alexandria ALEXAlex-ID: agm074285967 · 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
ABC2_12735_spg8
LiH NaH
2025-05-27 14:57:32
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm074285967).
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 agm074285967
data_agm074285967
_cell_length_a 8.25960
_cell_length_b 8.25960
_cell_length_c 5.47509
_cell_angle_alpha 72.65750
_cell_angle_beta 107.34250
_cell_angle_gamma 157.95276
_cell_volume 133.58534
_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
Na1 Na 0.11810 0.88190 0.01426 1.00000
Na2 Na 0.26556 0.73444 0.61426 1.00000
Na3 Na 0.44133 0.55867 0.05405 1.00000
Li1 Li 0.59452 0.40548 0.51530 1.00000
Li2 Li 0.77922 0.22078 0.14428 1.00000
Li3 Li 0.94471 0.05529 0.57302 1.00000
H1 H 0.03170 0.96830 0.33895 1.00000
H2 H 0.69308 0.30692 0.82036 1.00000
H3 H 0.86964 0.13036 0.78827 1.00000
H4 H 0.34554 0.65446 0.28272 1.00000
H5 H 0.68779 0.31221 0.31360 1.00000
H6 H 0.51613 0.48387 0.74684 1.00000
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