Na2H7C
Alexandria ALEXAlex-ID: agm006201283 · 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
AB2C7_726_spg2
NaH7 H4C NaH
2023-11-02 21:31:58
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201283).
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 agm006201283
data_agm006201283
_cell_length_a 7.83712
_cell_length_b 8.44201
_cell_length_c 7.58338
_cell_angle_alpha 123.09543
_cell_angle_beta 52.60814
_cell_angle_gamma 154.90743
_cell_volume 169.03626
_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
H1 H 0.09857 0.89498 0.46883 1.00000
H2 H 0.00836 0.16626 0.86684 1.00000
H3 H 0.26720 0.51768 0.76572 1.00000
H4 H 0.16193 0.51621 0.05122 1.00000
H5 H 0.38397 0.68461 0.40891 1.00000
H6 H 0.15499 0.93468 0.36073 1.00000
H7 H 0.73291 0.16065 0.95335 1.00000
C1 C 0.04263 0.34013 0.90906 1.00000
Na1 Na 0.71194 0.18902 0.58358 1.00000
Na2 Na 0.66988 0.65317 0.09993 1.00000
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