BaNiH6
Alexandria ALEXAlex-ID: agm091896739 · 空间群: Amm2 (#38)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_5_spg149
BaNiH6
2025-06-26 03:15:42
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm091896739).
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 agm091896739
data_agm091896739
_cell_length_a 4.65653
_cell_length_b 4.54232
_cell_length_c 4.91498
_cell_angle_alpha 90.00188
_cell_angle_beta 90.63040
_cell_angle_gamma 119.06073
_cell_volume 90.86383
_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
Ba1 Ba 0.84305 0.42130 0.99836 1.00000
Ni1 Ni 0.01268 0.00658 0.49993 1.00000
H1 H 0.73426 0.86709 0.70280 1.00000
H2 H 0.26481 0.13255 0.26842 1.00000
H3 H 0.73625 0.86815 0.28937 1.00000
H4 H 0.26023 0.13021 0.73968 1.00000
H5 H 0.07447 0.44208 0.50071 1.00000
H6 H 0.07426 0.63205 0.50073 1.00000
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