TbNd3(TlS2)4
Alexandria ALEXAlex-ID: agm004728751 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D8_70_spg166
NdTlS2 TbTlS2
2022-07-14 08:34:47.317235
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004728751).
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 agm004728751
data_agm004728751
_cell_length_a 8.30084
_cell_length_b 8.90346
_cell_length_c 8.30120
_cell_angle_alpha 117.79298
_cell_angle_beta 119.99858
_cell_angle_gamma 90.00000
_cell_volume 447.73879
_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
Tb1 Tb 0.00000 0.50000 0.00000 1.00000
Nd1 Nd 0.50000 0.50000 0.00000 1.00000
Nd2 Nd 0.50000 0.50000 0.50000 1.00000
Nd3 Nd 0.00000 0.50000 0.50000 1.00000
Tl1 Tl 0.50000 0.00000 0.00000 1.00000
Tl2 Tl 0.50000 0.00000 0.50000 1.00000
Tl3 Tl 0.00000 0.00000 0.00000 1.00000
Tl4 Tl 0.00000 0.00000 0.50000 1.00000
S1 S 0.23067 0.70208 0.97154 1.00000
S2 S 0.23068 0.70208 0.46136 1.00000
S3 S 0.26491 0.29486 0.52983 1.00000
S4 S 0.74087 0.70208 0.97154 1.00000
S5 S 0.25913 0.29792 0.02846 1.00000
S6 S 0.73509 0.70514 0.47017 1.00000
S7 S 0.76932 0.29792 0.53864 1.00000
S8 S 0.76933 0.29792 0.02846 1.00000
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