Ti4CS3
Alexandria ALEXAlex-ID: agm003555441 · 空间群: Pmn2_1 (#31)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4_390_spg31
Ti2CS TiS
2022-03-22 08:53:32.606514
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003555441).
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 agm003555441
data_agm003555441
_cell_length_a 6.44580
_cell_length_b 6.28052
_cell_length_c 6.96208
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 281.84567
_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 0.06879 0.85658 0.00000 1.00000
Ti2 Ti 0.69268 0.14385 0.00000 1.00000
Ti3 Ti 0.14562 0.26985 0.24169 1.00000
Ti4 Ti 0.64562 0.73015 0.25831 1.00000
Ti5 Ti 0.19268 0.85615 0.50000 1.00000
Ti6 Ti 0.56879 0.14342 0.50000 1.00000
Ti7 Ti 0.64562 0.73015 0.74169 1.00000
Ti8 Ti 0.14562 0.26985 0.75831 1.00000
C1 C 0.00661 0.17196 0.00000 1.00000
C2 C 0.50661 0.82804 0.50000 1.00000
S1 S 0.44424 0.85581 0.00000 1.00000
S2 S 0.00585 0.63048 0.26699 1.00000
S3 S 0.50585 0.36952 0.23301 1.00000
S4 S 0.94424 0.14419 0.50000 1.00000
S5 S 0.50585 0.36952 0.76699 1.00000
S6 S 0.00585 0.63048 0.73301 1.00000
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