Ti4VS5
Alexandria ALEXAlex-ID: agm003658810 · 空间群: I4 (#79)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C5_149_spg79
Ti3S4 V5S4 TiS
2022-04-08 04:36:15.582501
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003658810).
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 agm003658810
data_agm003658810
_cell_length_a 5.08209
_cell_length_b 6.02066
_cell_length_c 6.02066
_cell_angle_alpha 79.73913
_cell_angle_beta 65.03562
_cell_angle_gamma 65.03562
_cell_volume 151.40253
_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
Ti1 Ti 0.36427 0.37036 0.82770 1.00000
Ti2 Ti 0.73463 0.82770 0.62964 1.00000
Ti3 Ti 0.19198 0.17230 0.37036 1.00000
Ti4 Ti 0.56234 0.62964 0.17230 1.00000
V1 V 0.11476 0.00000 0.00000 1.00000
S1 S 0.89158 0.38883 0.78713 1.00000
S2 S 0.28040 0.78713 0.61117 1.00000
S3 S 0.67871 0.21287 0.38883 1.00000
S4 S 0.06754 0.61117 0.21287 1.00000
S5 S 0.62409 0.00000 0.00000 1.00000
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