MgVGaS4
Alexandria ALEXAlex-ID: agm005232185 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD4_583_spg74
Mg(GaS2)2 V2S3 MgS
2023-05-06 17:44:55.466178
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005232185).
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 agm005232185
data_agm005232185
_cell_length_a 7.35463
_cell_length_b 7.35463
_cell_length_c 7.35463
_cell_angle_alpha 122.32441
_cell_angle_beta 120.79015
_cell_angle_gamma 87.32861
_cell_volume 274.28769
_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 0.62580 0.37580 0.25000 1.00000
Mg2 Mg 0.37420 0.62420 0.75000 1.00000
V1 V 0.00000 0.50000 0.00000 1.00000
V2 V 0.00000 0.00000 0.50000 1.00000
Ga1 Ga 0.50000 0.00000 0.50000 1.00000
Ga2 Ga 0.00000 0.00000 0.00000 1.00000
S1 S 0.21821 0.23629 0.98192 1.00000
S2 S 0.22985 0.21401 0.48416 1.00000
S3 S 0.22985 0.74569 0.01584 1.00000
S4 S 0.24563 0.76371 0.48192 1.00000
S5 S 0.77015 0.25431 0.98416 1.00000
S6 S 0.75437 0.23629 0.51808 1.00000
S7 S 0.78179 0.76371 0.01808 1.00000
S8 S 0.77015 0.78599 0.51584 1.00000
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