MnTeS2
Alexandria ALEXAlex-ID: agm003138239 · 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
ABC2_2631_spg15
MnS2 Te
2015-10-28 23:55:16
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003138239).
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 agm003138239
data_agm003138239
_cell_length_a 17.87654
_cell_length_b 7.88219
_cell_length_c 7.88219
_cell_angle_alpha 101.48137
_cell_angle_beta 125.38455
_cell_angle_gamma 54.61545
_cell_volume 722.55657
_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
S1 S 0.07918 0.83574 0.57021 1.00000
S2 S 0.42082 0.07021 0.33574 1.00000
S3 S 0.92082 0.16426 0.42979 1.00000
S4 S 0.57918 0.92979 0.66426 1.00000
S5 S 0.67142 0.34651 0.95929 1.00000
S6 S 0.82858 0.45929 0.84651 1.00000
S7 S 0.32858 0.65349 0.04071 1.00000
S8 S 0.17142 0.54071 0.15349 1.00000
S9 S 0.49613 0.64811 0.51674 1.00000
S10 S 0.00387 0.01674 0.14811 1.00000
S11 S 0.50387 0.35189 0.48326 1.00000
S12 S 0.99613 0.98326 0.85189 1.00000
S13 S 0.75000 0.23301 0.73301 1.00000
S14 S 0.25000 0.76699 0.26699 1.00000
S15 S 0.75000 0.61346 0.11346 1.00000
S16 S 0.25000 0.38654 0.88654 1.00000
Te1 Te 0.22073 0.20388 0.40604 1.00000
Te2 Te 0.27927 0.90604 0.70388 1.00000
Te3 Te 0.77927 0.79612 0.59396 1.00000
Te4 Te 0.72073 0.09396 0.29612 1.00000
Te5 Te 0.33213 0.40414 0.68084 1.00000
Te6 Te 0.16787 0.18084 0.90414 1.00000
Te7 Te 0.66787 0.59586 0.31916 1.00000
Te8 Te 0.83213 0.81916 0.09586 1.00000
Mn1 Mn 0.33990 0.42480 0.22262 1.00000
Mn2 Mn 0.16010 0.72262 0.92480 1.00000
Mn3 Mn 0.66010 0.57520 0.77738 1.00000
Mn4 Mn 0.83990 0.27738 0.07520 1.00000
Mn5 Mn 0.33273 0.91311 0.26734 1.00000
Mn6 Mn 0.16727 0.76734 0.41311 1.00000
Mn7 Mn 0.66727 0.08689 0.73266 1.00000
Mn8 Mn 0.83273 0.23266 0.58689 1.00000
