Na3GeH5
Alexandria ALEXAlex-ID: agm090232129 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_1818_spg1
NaH7 Ge NaH
2025-05-28 02:43:59
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm090232129).
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 agm090232129
data_agm090232129
_cell_length_a 7.18693
_cell_length_b 6.80621
_cell_length_c 6.70506
_cell_angle_alpha 115.49185
_cell_angle_beta 118.98166
_cell_angle_gamma 79.37669
_cell_volume 258.85773
_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 0.30748 0.74236 0.05321 1.00000
Na2 Na 0.73001 0.21225 0.98390 1.00000
Na3 Na 0.85219 0.66241 0.99887 1.00000
Na4 Na 0.13610 0.20427 0.93187 1.00000
Na5 Na 0.85013 0.66081 0.50086 1.00000
Na6 Na 0.23868 0.31589 0.52449 1.00000
Ge1 Ge 0.28917 0.83127 0.59386 1.00000
Ge2 Ge 0.65431 0.20677 0.39205 1.00000
H1 H 0.46316 0.74399 0.49581 1.00000
H2 H 0.41477 0.10531 0.27109 1.00000
H3 H 0.61435 0.39781 0.61377 1.00000
H4 H 0.13026 0.89378 0.36028 1.00000
H5 H 0.38906 0.08221 0.74547 1.00000
H6 H 0.76056 0.05865 0.54964 1.00000
H7 H 0.07676 0.45453 0.77286 1.00000
H8 H 0.03332 0.42288 0.21559 1.00000
H9 H 0.94662 0.91579 0.90903 1.00000
H10 H 0.61308 0.58902 0.08735 1.00000
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