NbTl3O4
Alexandria ALEXAlex-ID: agm002173573 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4_52_spg44
NbTl3O4
2018-05-31 06:14:19
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002173573).
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 agm002173573
data_agm002173573
_cell_length_a 6.30291
_cell_length_b 6.33852
_cell_length_c 6.33852
_cell_angle_alpha 65.18696
_cell_angle_beta 60.18566
_cell_angle_gamma 60.18566
_cell_volume 185.56255
_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
Tl1 Tl 0.77093 0.71844 0.73971 1.00000
Tl2 Tl 0.00000 0.93480 0.06520 1.00000
Tl3 Tl 0.22907 0.26029 0.28156 1.00000
Nb1 Nb 0.50000 0.48937 0.51063 1.00000
O1 O 0.32128 0.51303 0.84440 1.00000
O2 O 0.67872 0.15560 0.48697 1.00000
O3 O 0.24609 0.63873 0.36127 1.00000
O4 O 0.75391 0.63873 0.36127 1.00000
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