Zr2Tl2NiS6
Alexandria ALEXAlex-ID: agm004585751 · 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
AB2C2D6_25_spg12
ZrTl2S3 Ni3S4 Zr4TlS8 NiS
2022-06-25 01:31:19.109091
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004585751).
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}
}
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# CIF generated by HEAS from Alexandria entry agm004585751
data_agm004585751
_cell_length_a 6.34604
_cell_length_b 6.34604
_cell_length_c 7.97007
_cell_angle_alpha 98.00876
_cell_angle_beta 98.00876
_cell_angle_gamma 119.94939
_cell_volume 267.11357
_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
Zr1 Zr 0.33234 0.66766 0.50000 1.00000
Zr2 Zr 0.66766 0.33234 0.50000 1.00000
Tl1 Tl 0.82970 0.17030 0.00000 1.00000
Tl2 Tl 0.17030 0.82970 0.00000 1.00000
Ni1 Ni 0.00000 0.00000 0.50000 1.00000
S1 S 0.74551 0.74551 0.68369 1.00000
S2 S 0.06657 0.38849 0.68685 1.00000
S3 S 0.25449 0.25449 0.31631 1.00000
S4 S 0.38849 0.06657 0.68685 1.00000
S5 S 0.93343 0.61151 0.31315 1.00000
S6 S 0.61151 0.93343 0.31315 1.00000
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