Na2CuH7
Alexandria ALEXAlex-ID: agm006198550 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_484_spg166
Na2CuH3 NaH7 Cu
2023-12-30 16:09:47
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006198550).
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 agm006198550
data_agm006198550
_cell_length_a 4.86196
_cell_length_b 4.86112
_cell_length_c 7.75542
_cell_angle_alpha 108.16891
_cell_angle_beta 71.84985
_cell_angle_gamma 119.97708
_cell_volume 148.13486
_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 0.38101 0.94833 0.77138 1.00000
Na2 Na 0.56539 0.76420 0.22153 1.00000
Cu1 Cu 0.97329 0.35576 0.99693 1.00000
H1 H 0.07845 0.68584 0.11744 1.00000
H2 H 0.86787 0.02560 0.87638 1.00000
H3 H 0.30343 0.46130 0.87655 1.00000
H4 H 0.07866 0.25040 0.11717 1.00000
H5 H 0.47334 0.85385 0.49645 1.00000
H6 H 0.64332 0.25061 0.11733 1.00000
H7 H 0.86764 0.46150 0.87700 1.00000
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