Nb(ReI)2
Alexandria ALEXAlex-ID: agm003003168 · 空间群: P4/mbm (#127)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_3_spg127
Nb3I8 NbRe Re
2016-12-04 16:44:11
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003003168).
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 agm003003168
data_agm003003168
_cell_length_a 6.87899
_cell_length_b 6.87899
_cell_length_c 4.47179
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 211.60692
_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
I1 I 0.19233 0.69233 0.50000 1.00000
I2 I 0.69233 0.80767 0.50000 1.00000
I3 I 0.80767 0.30767 0.50000 1.00000
I4 I 0.30767 0.19233 0.50000 1.00000
Re1 Re 0.37364 0.87364 0.00000 1.00000
Re2 Re 0.87364 0.62636 0.00000 1.00000
Re3 Re 0.62636 0.12636 0.00000 1.00000
Re4 Re 0.12636 0.37364 0.00000 1.00000
Nb1 Nb 0.00000 0.00000 0.00000 1.00000
Nb2 Nb 0.50000 0.50000 0.00000 1.00000
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