Sr4As3H2
Alexandria ALEXAlex-ID: agm007261302 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_30_spg12
SrAs SrH2
2024-03-15 04:57:53.364308
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007261302).
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 agm007261302
data_agm007261302
_cell_length_a 7.12550
_cell_length_b 7.12550
_cell_length_c 9.89293
_cell_angle_alpha 54.99220
_cell_angle_beta 54.99220
_cell_angle_gamma 36.24031
_cell_volume 236.74235
_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 0.68904 0.68904 0.37107 1.00000
Sr2 Sr 0.31096 0.31096 0.62893 1.00000
Sr3 Sr 0.90361 0.90361 0.87715 1.00000
Sr4 Sr 0.09639 0.09639 0.12285 1.00000
As1 As 0.59907 0.59907 0.86030 1.00000
As2 As 0.00000 0.00000 0.50000 1.00000
As3 As 0.40093 0.40093 0.13970 1.00000
H1 H 0.68809 0.68809 0.12903 1.00000
H2 H 0.31191 0.31191 0.87097 1.00000
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