ZnTcMo
Alexandria ALEXAlex-ID: agm005690367 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_3_spg194
Zn3Tc ZnTc2 Mo
2023-06-18 14:51:54.994256
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690367).
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 agm005690367
data_agm005690367
_cell_length_a 4.32748
_cell_length_b 4.31599
_cell_length_c 6.98060
_cell_angle_alpha 128.19124
_cell_angle_beta 72.25395
_cell_angle_gamma 119.90508
_cell_volume 88.82673
_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 0.66797 0.25953 0.92561 1.00000
Zn2 Zn 0.33203 0.74047 0.07439 1.00000
Tc1 Tc 0.00179 0.75134 0.75004 1.00000
Tc2 Tc 0.99821 0.24866 0.24996 1.00000
Mo1 Mo 0.33344 0.25561 0.58945 1.00000
Mo2 Mo 0.66656 0.74439 0.41055 1.00000
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