Li2H5N2
Alexandria ALEXAlex-ID: agm007132234 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_2100_spg1
LiH2N LiH H3N
2024-06-24 12:04:00.233745
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007132234).
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 agm007132234
data_agm007132234
_cell_length_a 3.79090
_cell_length_b 7.24626
_cell_length_c 8.69361
_cell_angle_alpha 115.25913
_cell_angle_beta 100.27246
_cell_angle_gamma 82.01434
_cell_volume 211.98655
_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
Li1 Li 0.79294 0.54965 0.66933 1.00000
Li2 Li 0.21760 0.38044 0.31048 1.00000
Li3 Li 0.36952 0.88496 0.76229 1.00000
Li4 Li 0.77923 0.04553 0.14344 1.00000
H1 H 0.69112 0.48438 0.30363 1.00000
H2 H 0.61223 0.37777 0.09654 1.00000
H3 H 0.68258 0.68996 0.95135 1.00000
H4 H 0.02453 0.78459 0.93428 1.00000
H5 H 0.07310 0.24863 0.93872 1.00000
H6 H 0.21246 0.09467 0.43179 1.00000
H7 H 0.31842 0.86069 0.29587 1.00000
H8 H 0.86687 0.15971 0.73944 1.00000
H9 H 0.96270 0.90864 0.38887 1.00000
H10 H 0.24647 0.26204 0.78225 1.00000
N1 N 0.74811 0.79076 0.90738 1.00000
N2 N 0.68231 0.34180 0.20097 1.00000
N3 N 0.11502 0.16855 0.81235 1.00000
N4 N 0.10480 0.96722 0.33104 1.00000
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