Nb4Te2Se3
Alexandria ALEXAlex-ID: agm005657858 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_707_spg15
Nb3Te2 Nb3Se4 Nb3Te4
2023-06-28 06:44:53.602281
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005657858).
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 agm005657858
data_agm005657858
_cell_length_a 5.45728
_cell_length_b 9.75912
_cell_length_c 9.75912
_cell_angle_alpha 112.03621
_cell_angle_beta 97.87486
_cell_angle_gamma 97.87487
_cell_volume 467.08579
_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 0.56145 0.16222 0.03407 1.00000
Nb2 Nb 0.93855 0.96593 0.83778 1.00000
Nb3 Nb 0.43855 0.83778 0.96593 1.00000
Nb4 Nb 0.06145 0.03407 0.16222 1.00000
Nb5 Nb 0.92001 0.33188 0.33462 1.00000
Nb6 Nb 0.57999 0.66538 0.66812 1.00000
Nb7 Nb 0.07999 0.66812 0.66538 1.00000
Nb8 Nb 0.42001 0.33462 0.33188 1.00000
Te1 Te 0.67202 0.47969 0.16937 1.00000
Te2 Te 0.82798 0.83063 0.52031 1.00000
Te3 Te 0.32798 0.52031 0.83063 1.00000
Te4 Te 0.17202 0.16937 0.47969 1.00000
Se1 Se 0.08321 0.24310 0.05011 1.00000
Se2 Se 0.41679 0.94989 0.75690 1.00000
Se3 Se 0.91679 0.75690 0.94989 1.00000
Se4 Se 0.58321 0.05011 0.24310 1.00000
Se5 Se 0.75000 0.40738 0.59262 1.00000
Se6 Se 0.25000 0.59262 0.40738 1.00000
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