BaVH
Alexandria ALEXAlex-ID: agm003080903 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_815_spg63
Ba V BaH2
2020-07-02 06:59:58
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003080903).
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
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# CIF generated by HEAS from Alexandria entry agm003080903
data_agm003080903
_cell_length_a 6.05884
_cell_length_b 6.01771
_cell_length_c 4.44816
_cell_angle_alpha 90.01142
_cell_angle_beta 93.68607
_cell_angle_gamma 60.26946
_cell_volume 140.44778
_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
H1 H 0.60977 0.20014 0.28301 1.00000
H2 H 0.39023 0.79986 0.71699 1.00000
Ba1 Ba 0.35036 0.32511 0.75034 1.00000
Ba2 Ba 0.64964 0.67489 0.24966 1.00000
V1 V 0.95187 0.02471 0.29429 1.00000
V2 V 0.04813 0.97529 0.70571 1.00000
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