LiCa3N2
Alexandria ALEXAlex-ID: agm005688656 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1134_spg12
LiCaN Ca2N
2023-08-22 11:38:59.805611
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688656).
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 agm005688656
data_agm005688656
_cell_length_a 3.58437
_cell_length_b 8.49103
_cell_length_c 9.94044
_cell_angle_alpha 96.08926
_cell_angle_beta 79.61323
_cell_angle_gamma 77.81506
_cell_volume 287.58840
_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 0.45115 0.32442 0.77327 1.00000
Li2 Li 0.54885 0.67558 0.22673 1.00000
Ca1 Ca 0.06409 0.07453 0.79729 1.00000
Ca2 Ca 0.93591 0.92547 0.20271 1.00000
Ca3 Ca 0.71557 0.63127 0.93758 1.00000
Ca4 Ca 0.28443 0.36873 0.06242 1.00000
Ca5 Ca 0.83008 0.83707 0.50278 1.00000
Ca6 Ca 0.16992 0.16293 0.49722 1.00000
N1 N 0.87696 0.34252 0.90357 1.00000
N2 N 0.12304 0.65748 0.09643 1.00000
N3 N 0.63061 0.09844 0.64035 1.00000
N4 N 0.36939 0.90156 0.35965 1.00000
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