Nb5TlS8
Alexandria ALEXAlex-ID: agm006115855 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C8_3_spg8
Nb3TlS6 Nb9TlS12
2023-08-11 08:15:03.703231
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006115855).
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 agm006115855
data_agm006115855
_cell_length_a 3.34308
_cell_length_b 9.35598
_cell_length_c 9.07877
_cell_angle_alpha 105.18134
_cell_angle_beta 100.60957
_cell_angle_gamma 90.00001
_cell_volume 269.02087
_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 0.28894 0.63102 0.57788 1.00000
Nb2 Nb 0.71107 0.36904 0.42214 1.00000
Nb3 Nb 0.32805 0.00341 0.65610 1.00000
Nb4 Nb 0.67187 0.99661 0.34375 1.00000
Nb5 Nb 0.00010 0.99998 0.00020 1.00000
Tl1 Tl 0.49996 0.49985 0.99992 1.00000
S1 S 0.24873 0.18541 0.49745 1.00000
S2 S 0.75125 0.81461 0.50250 1.00000
S3 S 0.15008 0.49701 0.30016 1.00000
S4 S 0.84994 0.50307 0.69988 1.00000
S5 S 0.08648 0.82751 0.17296 1.00000
S6 S 0.91351 0.17232 0.82703 1.00000
S7 S 0.41848 0.83094 0.83697 1.00000
S8 S 0.58154 0.16921 0.16308 1.00000
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