TaTl3(NiSe3)2
Alexandria ALEXAlex-ID: agm004635985 · 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
AB2C3D6_221_spg12
TaTl3Se4 TlNi2Se3 Ta2Ni3Se8 Ni3Se2
2022-06-28 05:14:33.191291
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635985).
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 agm004635985
data_agm004635985
_cell_length_a 6.33007
_cell_length_b 6.33007
_cell_length_c 8.38316
_cell_angle_alpha 97.11480
_cell_angle_beta 97.11480
_cell_angle_gamma 120.12255
_cell_volume 281.45788
_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
Ta1 Ta 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.16446 0.83554 0.50000 1.00000
Tl2 Tl 0.83554 0.16446 0.50000 1.00000
Tl3 Tl 0.50000 0.50000 0.50000 1.00000
Ni1 Ni 0.33389 0.66611 0.00000 1.00000
Ni2 Ni 0.66611 0.33389 0.00000 1.00000
Se1 Se 0.94394 0.59636 0.82854 1.00000
Se2 Se 0.70928 0.70928 0.17180 1.00000
Se3 Se 0.05606 0.40364 0.17146 1.00000
Se4 Se 0.59636 0.94394 0.82854 1.00000
Se5 Se 0.29072 0.29072 0.82820 1.00000
Se6 Se 0.40364 0.05606 0.17146 1.00000
获取直接链接