SrCaH6
Alexandria ALEXAlex-ID: agm093360577 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_0_spg166
CaH10 CaH2 SrH2
2025-06-26 15:40:15
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm093360577).
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 agm093360577
data_agm093360577
_cell_length_a 3.99748
_cell_length_b 4.11690
_cell_length_c 5.66568
_cell_angle_alpha 89.99140
_cell_angle_beta 88.92202
_cell_angle_gamma 89.94586
_cell_volume 93.22490
_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
Sr1 Sr 0.50001 0.50000 0.49999 1.00000
Ca1 Ca 0.00001 1.00000 0.99998 1.00000
H1 H 0.40705 0.49918 0.01999 1.00000
H2 H 0.59289 0.50082 0.98008 1.00000
H3 H 0.00797 0.49992 0.23622 1.00000
H4 H 0.99205 0.50008 0.76376 1.00000
H5 H 0.49867 0.00004 0.24699 1.00000
H6 H 0.50135 0.99996 0.75300 1.00000
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