NaCu2H8Se
Alexandria ALEXAlex-ID: agm007744992 · 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
ABC2D8_1954_spg2
CuH4 NaHSe Cu
2024-02-09 00:00:57
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007744992).
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 agm007744992
data_agm007744992
_cell_length_a 4.85860
_cell_length_b 6.29046
_cell_length_c 6.92473
_cell_angle_alpha 111.44949
_cell_angle_beta 134.52831
_cell_angle_gamma 73.57751
_cell_volume 140.31865
_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 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.25550 0.49375 0.49961 1.00000
Cu2 Cu 0.74450 0.50625 0.50039 1.00000
H1 H 0.01266 0.93563 0.48234 1.00000
H2 H 0.48185 0.06275 0.99839 1.00000
H3 H 0.98734 0.06437 0.51766 1.00000
H4 H 0.53638 0.69439 0.60816 1.00000
H5 H 0.46362 0.30561 0.39184 1.00000
H6 H 0.89140 0.33938 0.33526 1.00000
H7 H 0.10860 0.66062 0.66474 1.00000
H8 H 0.51815 0.93725 0.00161 1.00000
Se1 Se 0.50000 0.50000 0.00000 1.00000
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