Ba2H7C
Alexandria ALEXAlex-ID: agm006201516 · 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
AB2C7_1115_spg1
C H4C BaH2
2023-10-29 01:50:04
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201516).
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 agm006201516
data_agm006201516
_cell_length_a 4.38501
_cell_length_b 4.39219
_cell_length_c 12.23783
_cell_angle_alpha 110.83686
_cell_angle_beta 69.52096
_cell_angle_gamma 120.06032
_cell_volume 186.31037
_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 0.15615 0.06286 0.23665 1.00000
H2 H 0.07995 0.19896 0.91182 1.00000
H3 H 0.08383 0.54165 0.04640 1.00000
H4 H 0.08313 0.13364 0.04777 1.00000
H5 H 0.29742 0.92940 0.53463 1.00000
H6 H 0.68727 0.12287 0.03072 1.00000
H7 H 0.84613 0.38472 0.71728 1.00000
C1 C 0.98328 0.24919 0.00924 1.00000
Ba1 Ba 0.56780 0.66183 0.63274 1.00000
Ba2 Ba 0.44743 0.77226 0.30089 1.00000
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