Th2NiTe3
Alexandria ALEXAlex-ID: agm034364567 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_819_spg62
Th2NiTe3
2025-04-14 05:51:36
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034364567).
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 agm034364567
data_agm034364567
_cell_length_a 4.30553
_cell_length_b 12.42633
_cell_length_c 12.63097
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 675.78215
_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
Th1 Th 0.75000 0.96478 0.68424 1.00000
Th2 Th 0.25000 0.03522 0.31576 1.00000
Th3 Th 0.25000 0.53522 0.18424 1.00000
Th4 Th 0.75000 0.46478 0.81576 1.00000
Th5 Th 0.75000 0.79361 0.01713 1.00000
Th6 Th 0.25000 0.20639 0.98287 1.00000
Th7 Th 0.25000 0.70639 0.51713 1.00000
Th8 Th 0.75000 0.29361 0.48287 1.00000
Ni1 Ni 0.75000 0.67561 0.19971 1.00000
Ni2 Ni 0.25000 0.32439 0.80029 1.00000
Ni3 Ni 0.25000 0.82439 0.69971 1.00000
Ni4 Ni 0.75000 0.17561 0.30029 1.00000
Te1 Te 0.75000 0.55861 0.38233 1.00000
Te2 Te 0.25000 0.44139 0.61767 1.00000
Te3 Te 0.25000 0.94139 0.88233 1.00000
Te4 Te 0.75000 0.05861 0.11767 1.00000
Te5 Te 0.75000 0.70191 0.70677 1.00000
Te6 Te 0.25000 0.29809 0.29323 1.00000
Te7 Te 0.25000 0.79809 0.20677 1.00000
Te8 Te 0.75000 0.20191 0.79323 1.00000
Te9 Te 0.75000 0.88279 0.44593 1.00000
Te10 Te 0.25000 0.11721 0.55407 1.00000
Te11 Te 0.25000 0.61721 0.94593 1.00000
Te12 Te 0.75000 0.38279 0.05407 1.00000
