BaCrH6
Alexandria ALEXAlex-ID: agm079240830 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_1099_spg12
BaCrH5 H2
2025-06-26 15:57:34
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079240830).
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 agm079240830
data_agm079240830
_cell_length_a 4.94488
_cell_length_b 4.94378
_cell_length_c 5.37520
_cell_angle_alpha 113.32869
_cell_angle_beta 92.72972
_cell_angle_gamma 121.08545
_cell_volume 97.88112
_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 0.03094 0.46794 0.81278 1.00000
Cr1 Cr 0.49112 0.42772 0.31270 1.00000
H1 H 0.94244 0.80726 0.34906 1.00000
H2 H 0.53166 0.09944 0.31485 1.00000
H3 H 0.16115 0.46689 0.31118 1.00000
H4 H 0.63922 0.68704 0.68694 1.00000
H5 H 0.37507 0.20044 0.93845 1.00000
H6 H 0.82840 0.84328 0.27403 1.00000
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