Nb(SeBr)2
Alexandria ALEXAlex-ID: agm003204635 · 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
AB2C2_112_spg2
Nb(SeBr)2
2021-12-03 23:29:01.231300
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003204635).
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 agm003204635
data_agm003204635
_cell_length_a 6.77304
_cell_length_b 6.80647
_cell_length_c 7.99725
_cell_angle_alpha 68.29113
_cell_angle_beta 68.91464
_cell_angle_gamma 60.24544
_cell_volume 290.18857
_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
Nb1 Nb 0.87435 0.25210 0.99986 1.00000
Nb2 Nb 0.12565 0.74790 0.00014 1.00000
Se1 Se 0.74166 0.03643 0.87729 1.00000
Se2 Se 0.25834 0.96357 0.12271 1.00000
Se3 Se 0.07261 0.09004 0.69708 1.00000
Se4 Se 0.92739 0.90996 0.30292 1.00000
Br1 Br 0.57603 0.64718 0.78712 1.00000
Br2 Br 0.42397 0.35282 0.21288 1.00000
Br3 Br 0.83923 0.52072 0.21265 1.00000
Br4 Br 0.16077 0.47928 0.78735 1.00000
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