Nb3TeHI7
Alexandria ALEXAlex-ID: agm073027841 · 空间群: P3m1 (#156)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D7_41_spg156
NbH2 NbTe2H NbHI3 Nb3TeI7
2024-10-29 02:04:46
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073027841).
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 agm073027841
data_agm073027841
_cell_length_a 7.75022
_cell_length_b 7.75022
_cell_length_c 7.63046
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 396.92569
_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 0.13406 0.26812 0.50366 1.00000
Nb2 Nb 0.73188 0.86594 0.50366 1.00000
Nb3 Nb 0.13406 0.86594 0.50366 1.00000
Te1 Te 0.00000 0.00000 0.78027 1.00000
H1 H 0.00000 0.00000 0.43303 1.00000
I1 I 0.33901 0.16951 0.25394 1.00000
I2 I 0.83049 0.16951 0.25394 1.00000
I3 I 0.83049 0.66099 0.25394 1.00000
I4 I 0.50164 0.00328 0.70507 1.00000
I5 I 0.99672 0.49836 0.70507 1.00000
I6 I 0.50164 0.49836 0.70507 1.00000
I7 I 0.33333 0.66667 0.31352 1.00000
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