NdGaH6
Alexandria ALEXAlex-ID: agm076087983 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_1931_spg160
GaH6 NdH3 Ga
2025-06-26 20:00:56
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076087983).
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 agm076087983
data_agm076087983
_cell_length_a 6.46980
_cell_length_b 4.33783
_cell_length_c 3.83150
_cell_angle_alpha 63.77037
_cell_angle_beta 72.78343
_cell_angle_gamma 67.99467
_cell_volume 88.32515
_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
Nd1 Nd 0.22029 0.24781 0.07855 1.00000
Ga1 Ga 0.88359 0.06307 0.83959 1.00000
H1 H 0.46166 0.85127 0.65591 1.00000
H2 H 0.87518 0.63909 0.05569 1.00000
H3 H 0.52043 0.00318 0.55032 1.00000
H4 H 0.90614 0.07738 0.32062 1.00000
H5 H 0.27078 0.61046 0.37181 1.00000
H6 H 0.61194 0.25774 0.87750 1.00000
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