V2CrS6
Alexandria ALEXAlex-ID: agm005757386 · 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
AB2C6_2855_spg12
V5S8 CrS2 VS4
2023-07-09 17:39:41.021471
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757386).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005757386
data_agm005757386
_cell_length_a 3.21101
_cell_length_b 7.44285
_cell_length_c 8.11936
_cell_angle_alpha 115.00927
_cell_angle_beta 101.40472
_cell_angle_gamma 90.00000
_cell_volume 171.61428
_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
V1 V 0.84098 0.67793 0.68196 1.00000
V2 V 0.15902 0.32207 0.31804 1.00000
Cr1 Cr 0.50000 0.00000 0.00000 1.00000
S1 S 0.33976 0.90747 0.67951 1.00000
S2 S 0.00248 0.23213 0.00495 1.00000
S3 S 0.67424 0.56584 0.34849 1.00000
S4 S 0.99752 0.76787 0.99505 1.00000
S5 S 0.66024 0.09253 0.32049 1.00000
S6 S 0.32576 0.43416 0.65151 1.00000
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