LiNiH3Rh
Alexandria ALEXAlex-ID: agm006988231 · 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
ABCD3_211_spg11
LiH3Rh Ni
2024-03-26 03:20:55.075283
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006988231).
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 agm006988231
data_agm006988231
_cell_length_a 2.87274
_cell_length_b 4.56810
_cell_length_c 7.54795
_cell_angle_alpha 69.89951
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 93.01850
_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 0.75000 0.50999 0.80493 1.00000
Li2 Li 0.25000 0.49001 0.19507 1.00000
Ni1 Ni 0.25000 0.75913 0.47845 1.00000
Ni2 Ni 0.75000 0.24087 0.52155 1.00000
H1 H 0.25000 0.20664 0.02131 1.00000
H2 H 0.75000 0.64230 0.38729 1.00000
H3 H 0.75000 0.19638 0.31780 1.00000
H4 H 0.75000 0.79336 0.97869 1.00000
H5 H 0.25000 0.80362 0.68220 1.00000
H6 H 0.25000 0.35770 0.61271 1.00000
Rh1 Rh 0.25000 0.99049 0.84119 1.00000
Rh2 Rh 0.75000 0.00951 0.15881 1.00000
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