LiCaH3
Alexandria ALEXAlex-ID: agm080712504 · 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
ABC3_533_spg23
CaH2 LiH
2025-05-26 21:14:38
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080712504).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm080712504
data_agm080712504
_cell_length_a 6.23496
_cell_length_b 6.18527
_cell_length_c 6.58898
_cell_angle_alpha 110.40200
_cell_angle_beta 106.02326
_cell_angle_gamma 91.99319
_cell_volume 226.47742
_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 0.06217 0.07592 0.64174 1.00000
Li2 Li 0.38665 0.98036 0.93785 1.00000
Li3 Li 0.34222 0.30490 0.34150 1.00000
Li4 Li 0.95049 0.39624 0.01212 1.00000
Ca1 Ca 0.92713 0.93567 0.07422 1.00000
Ca2 Ca 0.90847 0.53189 0.49975 1.00000
Ca3 Ca 0.53299 0.93954 0.55107 1.00000
Ca4 Ca 0.44264 0.51272 0.97406 1.00000
H1 H 0.05735 0.57852 0.87414 1.00000
H2 H 0.87127 0.89106 0.70920 1.00000
H3 H 0.33822 0.93893 0.19255 1.00000
H4 H 0.82131 0.65455 0.18848 1.00000
H5 H 0.52478 0.54595 0.34887 1.00000
H6 H 0.20874 0.21416 0.95605 1.00000
H7 H 0.05007 0.31425 0.25488 1.00000
H8 H 0.21324 0.81955 0.59940 1.00000
H9 H 0.65943 0.19725 0.94153 1.00000
H10 H 0.80017 0.14802 0.45225 1.00000
H11 H 0.57731 0.76487 0.84662 1.00000
H12 H 0.32536 0.25566 0.60372 1.00000
