Na2Si2H7
Alexandria ALEXAlex-ID: agm006307602 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C7_1358_spg2
SiH4 Si NaH
2024-02-21 21:24:15
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006307602).
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 agm006307602
data_agm006307602
_cell_length_a 3.71524
_cell_length_b 6.14622
_cell_length_c 6.62393
_cell_angle_alpha 68.76328
_cell_angle_beta 91.55535
_cell_angle_gamma 72.88054
_cell_volume 133.20959
_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
Na1 Na 0.47461 0.05462 0.19731 1.00000
Na2 Na 0.52539 0.94538 0.80269 1.00000
Si1 Si 0.85195 0.41264 0.40350 1.00000
Si2 Si 0.14805 0.58736 0.59650 1.00000
H1 H 0.53505 0.39080 0.69944 1.00000
H2 H 0.29731 0.81329 0.54101 1.00000
H3 H 0.46495 0.60920 0.30056 1.00000
H4 H 0.70269 0.18671 0.45899 1.00000
H5 H 0.00000 0.00000 0.00000 1.00000
H6 H 0.97182 0.57887 0.80180 1.00000
H7 H 0.02818 0.42113 0.19820 1.00000
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