MgVS3
Alexandria ALEXAlex-ID: agm005268133 · 空间群: Ima2 (#46)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_9676_spg46
VS4 Mg(VS2)4 MgS
2023-05-08 06:11:47.220295
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005268133).
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 agm005268133
data_agm005268133
_cell_length_a 7.02653
_cell_length_b 7.02653
_cell_length_c 11.96214
_cell_angle_alpha 64.81456
_cell_angle_beta 64.81456
_cell_angle_gamma 56.60051
_cell_volume 431.64771
_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 0.57552 0.57552 0.40930 1.00000
Mg2 Mg 0.42935 0.42935 0.23269 1.00000
Mg3 Mg 0.57583 0.57583 0.90961 1.00000
Mg4 Mg 0.43029 0.43029 0.73195 1.00000
V1 V 0.06422 0.06422 0.72060 1.00000
V2 V 0.94210 0.94210 0.53204 1.00000
V3 V 0.06324 0.06324 0.22142 1.00000
V4 V 0.94154 0.94154 0.03192 1.00000
S1 S 0.23561 0.23561 0.71558 1.00000
S2 S 0.77121 0.77121 0.69902 1.00000
S3 S 0.23455 0.23455 0.21658 1.00000
S4 S 0.76981 0.76981 0.19783 1.00000
S5 S 0.17579 0.70622 0.88086 1.00000
S6 S 0.70622 0.17579 0.88086 1.00000
S7 S 0.83081 0.30038 0.56859 1.00000
S8 S 0.30038 0.83081 0.56859 1.00000
S9 S 0.17473 0.70542 0.38168 1.00000
S10 S 0.70542 0.17473 0.38168 1.00000
S11 S 0.82982 0.29913 0.06945 1.00000
S12 S 0.29913 0.82982 0.06945 1.00000
获取直接链接