NaH6(BrN)2
Alexandria ALEXAlex-ID: agm004575239 · 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
AB2C2D6_573_spg2
H7BrN2 NaBrN2 H4BrN NaBr
2022-06-23 19:18:16.543697
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004575239).
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 agm004575239
data_agm004575239
_cell_length_a 6.71247
_cell_length_b 5.97871
_cell_length_c 6.72026
_cell_angle_alpha 116.19722
_cell_angle_beta 71.92891
_cell_angle_gamma 69.52986
_cell_volume 188.94239
_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 0.50000 0.00000 0.50000 1.00000
H1 H 0.16470 0.65175 0.85429 1.00000
H2 H 0.98759 0.47301 0.26158 1.00000
H3 H 0.20436 0.57901 0.57277 1.00000
H4 H 0.01241 0.52699 0.73842 1.00000
H5 H 0.79564 0.42099 0.42723 1.00000
H6 H 0.83530 0.34825 0.14571 1.00000
Br1 Br 0.74999 0.25149 0.74987 1.00000
Br2 Br 0.25001 0.74851 0.25013 1.00000
N1 N 0.18306 0.50402 0.68379 1.00000
N2 N 0.81694 0.49598 0.31621 1.00000
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