BaVH
Alexandria ALEXAlex-ID: agm003080902 · 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
ABC_2193_spg1
Ba V BaH2
2020-07-02 07:31:55
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003080902).
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}
}
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# CIF generated by HEAS from Alexandria entry agm003080902
data_agm003080902
_cell_length_a 9.43196
_cell_length_b 3.39118
_cell_length_c 4.12418
_cell_angle_alpha 108.73592
_cell_angle_beta 91.42173
_cell_angle_gamma 90.62410
_cell_volume 124.86055
_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 0.79578 0.89776 0.76292 1.00000
H2 H 0.45300 0.20866 0.52633 1.00000
Ba1 Ba 0.60566 0.55543 0.13769 1.00000
Ba2 Ba 0.22039 0.74568 0.62333 1.00000
V1 V 0.88362 0.31916 0.59370 1.00000
V2 V 0.94254 0.99787 0.13841 1.00000
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