NaLiH3
Alexandria ALEXAlex-ID: agm090199646 · 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
ABC3_388_spg2
NaH7 LiH NaH
2025-06-13 13:03:16
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm090199646).
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 agm090199646
data_agm090199646
_cell_length_a 3.23564
_cell_length_b 3.16813
_cell_length_c 12.37772
_cell_angle_alpha 89.99998
_cell_angle_beta 78.61089
_cell_angle_gamma 90.00016
_cell_volume 124.38447
_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 0.87490 0.66537 0.85256 1.00000
Na2 Na 0.12514 0.16537 0.14744 1.00000
Li1 Li 0.54420 0.16511 0.63955 1.00000
Li2 Li 0.45581 0.66512 0.36045 1.00000
H1 H 0.42555 0.16519 0.78497 1.00000
H2 H 0.57450 0.66519 0.21503 1.00000
H3 H 0.63948 0.66515 0.55867 1.00000
H4 H 0.36047 0.16515 0.44132 1.00000
H5 H 0.36757 0.66516 0.57315 1.00000
H6 H 0.63238 0.16517 0.42686 1.00000
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