La3Mg2VS8
Alexandria ALEXAlex-ID: agm005229731 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D8_187_spg160
V2S3 La2S3 MgS
2023-05-06 17:01:06.395458
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005229731).
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 agm005229731
data_agm005229731
_cell_length_a 7.93233
_cell_length_b 7.93233
_cell_length_c 7.93233
_cell_angle_alpha 61.20990
_cell_angle_beta 61.20990
_cell_angle_gamma 61.20990
_cell_volume 362.53347
_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
La1 La 0.50000 0.00000 0.50000 1.00000
La2 La 0.00000 0.50000 0.50000 1.00000
La3 La 0.50000 0.50000 0.00000 1.00000
Mg1 Mg 0.12574 0.12574 0.12574 1.00000
Mg2 Mg 0.87426 0.87426 0.87426 1.00000
V1 V 0.50000 0.50000 0.50000 1.00000
S1 S 0.27269 0.73434 0.27269 1.00000
S2 S 0.26566 0.72731 0.72731 1.00000
S3 S 0.74854 0.74854 0.74854 1.00000
S4 S 0.72731 0.72731 0.26566 1.00000
S5 S 0.25146 0.25146 0.25146 1.00000
S6 S 0.27269 0.27269 0.73434 1.00000
S7 S 0.72731 0.26566 0.72731 1.00000
S8 S 0.73434 0.27269 0.27269 1.00000
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