Mg(SiTe3)2
Alexandria ALEXAlex-ID: agm003499731 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_668_spg15
SiTe2 Te MgTe
2022-02-28 14:46:36.635257
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003499731).
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 agm003499731
data_agm003499731
_cell_length_a 7.13335
_cell_length_b 9.36702
_cell_length_c 9.36702
_cell_angle_alpha 81.42518
_cell_angle_beta 77.38477
_cell_angle_gamma 77.38477
_cell_volume 592.64455
_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
Mg1 Mg 0.25000 0.12345 0.87655 1.00000
Mg2 Mg 0.75000 0.87655 0.12345 1.00000
Si1 Si 0.26593 0.62197 0.78910 1.00000
Si2 Si 0.23407 0.21090 0.37803 1.00000
Si3 Si 0.73407 0.37803 0.21090 1.00000
Si4 Si 0.76593 0.78910 0.62197 1.00000
Te1 Te 0.49390 0.69672 0.54960 1.00000
Te2 Te 0.00610 0.45040 0.30328 1.00000
Te3 Te 0.50610 0.30328 0.45040 1.00000
Te4 Te 0.99390 0.54960 0.69672 1.00000
Te5 Te 0.88319 0.92998 0.37732 1.00000
Te6 Te 0.61681 0.62268 0.07002 1.00000
Te7 Te 0.11681 0.07002 0.62268 1.00000
Te8 Te 0.38319 0.37732 0.92998 1.00000
Te9 Te 0.17440 0.81003 0.97422 1.00000
Te10 Te 0.32560 0.02578 0.18997 1.00000
Te11 Te 0.82560 0.18997 0.02578 1.00000
Te12 Te 0.67440 0.97422 0.81003 1.00000
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