ZnTc2
Alexandria ALEXAlex-ID: agm006213636 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2_1944_spg194
ZnTc2
2023-11-20 07:36:50.155354
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006213636).
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 agm006213636
data_agm006213636
_cell_length_a 5.13497
_cell_length_b 5.13497
_cell_length_c 16.67024
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 380.66913
_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
Zn1 Zn 0.00000 0.00000 0.08750 1.00000
Zn2 Zn 0.00000 0.00000 0.91250 1.00000
Zn3 Zn 0.00000 0.00000 0.58750 1.00000
Zn4 Zn 0.00000 0.00000 0.41250 1.00000
Zn5 Zn 0.66667 0.33333 0.84506 1.00000
Zn6 Zn 0.33333 0.66667 0.15494 1.00000
Zn7 Zn 0.33333 0.66667 0.34506 1.00000
Zn8 Zn 0.66667 0.33333 0.65494 1.00000
Tc1 Tc 0.66667 0.33333 0.13147 1.00000
Tc2 Tc 0.33333 0.66667 0.86853 1.00000
Tc3 Tc 0.33333 0.66667 0.63147 1.00000
Tc4 Tc 0.66667 0.33333 0.36853 1.00000
Tc5 Tc 0.00000 0.50000 0.00000 1.00000
Tc6 Tc 0.50000 0.50000 0.00000 1.00000
Tc7 Tc 0.50000 0.00000 0.00000 1.00000
Tc8 Tc 0.00000 0.50000 0.50000 1.00000
Tc9 Tc 0.50000 0.50000 0.50000 1.00000
Tc10 Tc 0.50000 0.00000 0.50000 1.00000
Tc11 Tc 0.31407 0.15703 0.25000 1.00000
Tc12 Tc 0.84297 0.15703 0.25000 1.00000
Tc13 Tc 0.84297 0.68593 0.25000 1.00000
Tc14 Tc 0.68593 0.84297 0.75000 1.00000
Tc15 Tc 0.15703 0.84297 0.75000 1.00000
Tc16 Tc 0.15703 0.31407 0.75000 1.00000
