KTi3(VS4)2
Alexandria ALEXAlex-ID: agm011663377 · 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
AB2C3D8_713_spg12
V2S3 K(TiS2)4 K3(TiS2)5 K(Ti3S4)4
2024-04-14 13:38:29
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011663377).
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 agm011663377
data_agm011663377
_cell_length_a 9.02104
_cell_length_b 9.02104
_cell_length_c 8.71878
_cell_angle_alpha 74.44881
_cell_angle_beta 74.44881
_cell_angle_gamma 21.45192
_cell_volume 249.64110
_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
K1 K 0.00000 0.00000 0.00000 1.00000
Ti1 Ti 0.16609 0.16609 0.50690 1.00000
Ti2 Ti 0.83391 0.83391 0.49310 1.00000
Ti3 Ti 0.50000 0.50000 0.50000 1.00000
V1 V 0.21039 0.21039 0.13461 1.00000
V2 V 0.78961 0.78961 0.86539 1.00000
S1 S 0.08035 0.08035 0.33052 1.00000
S2 S 0.33965 0.33965 0.99577 1.00000
S3 S 0.25507 0.25507 0.67983 1.00000
S4 S 0.41351 0.41351 0.32203 1.00000
S5 S 0.58649 0.58649 0.67797 1.00000
S6 S 0.91965 0.91965 0.66948 1.00000
S7 S 0.74493 0.74493 0.32017 1.00000
S8 S 0.66035 0.66035 0.00423 1.00000
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