BaH6W
Alexandria ALEXAlex-ID: agm076101982 · 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
ABC6_5_spg149
BaH8W BaH2 W
2025-06-26 13:59:42
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076101982).
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 agm076101982
data_agm076101982
_cell_length_a 6.64242
_cell_length_b 3.85172
_cell_length_c 4.86683
_cell_angle_alpha 50.58835
_cell_angle_beta 67.64404
_cell_angle_gamma 57.00074
_cell_volume 80.56754
_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 0.16949 0.20978 0.03650 1.00000
H1 H 0.99618 0.49589 0.47895 1.00000
H2 H 0.74315 0.24366 0.02069 1.00000
H3 H 0.74809 0.16837 0.55036 1.00000
H4 H 0.39783 0.72283 0.65772 1.00000
H5 H 0.40646 0.31023 0.35996 1.00000
H6 H 0.61814 0.82589 0.15243 1.00000
W1 W 0.67066 0.77335 0.49339 1.00000
获取直接链接