NbTlF6
Alexandria ALEXAlex-ID: agm079244181 · 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
ABC6_1044_spg2
NbTlF6
2025-01-29 18:58:00
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079244181).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm079244181
data_agm079244181
_cell_length_a 6.21500
_cell_length_b 6.21500
_cell_length_c 5.31838
_cell_angle_alpha 61.42220
_cell_angle_beta 118.57780
_cell_angle_gamma 97.52429
_cell_volume 157.14169
_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 0.93763 0.06237 0.75054 1.00000
Tl1 Tl 0.43514 0.56486 0.74458 1.00000
F1 F 0.68665 0.31335 0.60580 1.00000
F2 F 0.18879 0.81121 0.89567 1.00000
F3 F 0.17823 0.15910 0.06677 1.00000
F4 F 0.84090 0.82177 0.06677 1.00000
F5 F 0.69752 0.96495 0.43485 1.00000
F6 F 0.03505 0.30248 0.43485 1.00000
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