NdMgS3
Alexandria ALEXAlex-ID: agm005255131 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_4419_spg12
NdS2 MgS
2023-05-08 05:37:55.494120
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005255131).
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 agm005255131
data_agm005255131
_cell_length_a 6.99140
_cell_length_b 6.99140
_cell_length_c 6.87683
_cell_angle_alpha 74.30659
_cell_angle_beta 74.30659
_cell_angle_gamma 110.04306
_cell_volume 278.41773
_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
Nd1 Nd 0.78416 0.78416 0.25789 1.00000
Nd2 Nd 0.21584 0.21584 0.74211 1.00000
Mg1 Mg 0.34024 0.65976 0.00000 1.00000
Mg2 Mg 0.65976 0.34024 0.00000 1.00000
S1 S 0.23595 0.92814 0.14164 1.00000
S2 S 0.76405 0.07186 0.85836 1.00000
S3 S 0.07186 0.76405 0.85836 1.00000
S4 S 0.92814 0.23595 0.14164 1.00000
S5 S 0.57552 0.57552 0.71858 1.00000
S6 S 0.42448 0.42448 0.28142 1.00000
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