Si(TcMo)2
Alexandria ALEXAlex-ID: agm003019727 · 空间群: P4/mbm (#127)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_10_spg127
SiTc2 Tc SiMo3
2016-12-06 01:14:50
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003019727).
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
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# CIF generated by HEAS from Alexandria entry agm003019727
data_agm003019727
_cell_length_a 7.38317
_cell_length_b 7.38317
_cell_length_c 2.95524
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 161.09370
_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
Mo1 Mo 0.34819 0.84819 0.00000 1.00000
Mo2 Mo 0.84819 0.65181 0.00000 1.00000
Mo3 Mo 0.65181 0.15181 0.00000 1.00000
Mo4 Mo 0.15181 0.34819 0.00000 1.00000
Si1 Si 0.00000 0.00000 0.00000 1.00000
Si2 Si 0.50000 0.50000 0.00000 1.00000
Tc1 Tc 0.14321 0.64321 0.50000 1.00000
Tc2 Tc 0.64321 0.85679 0.50000 1.00000
Tc3 Tc 0.85679 0.35679 0.50000 1.00000
Tc4 Tc 0.35679 0.14321 0.50000 1.00000
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