Ca3(TiS2)4
Alexandria ALEXAlex-ID: agm005229628 · 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
A3B4C8_9_spg12
TiS Ti3S4 CaS
2023-05-07 00:10:50.621719
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005229628).
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 agm005229628
data_agm005229628
_cell_length_a 7.12326
_cell_length_b 7.12326
_cell_length_c 9.02287
_cell_angle_alpha 54.32062
_cell_angle_beta 54.32062
_cell_angle_gamma 60.26084
_cell_volume 293.53396
_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
Ca1 Ca 0.00000 0.50000 0.50000 1.00000
Ca2 Ca 0.50000 0.00000 0.50000 1.00000
Ca3 Ca 0.50000 0.50000 0.50000 1.00000
Ti1 Ti 0.22136 0.77864 0.00000 1.00000
Ti2 Ti 0.77864 0.22136 0.00000 1.00000
Ti3 Ti 0.76020 0.76020 0.99394 1.00000
Ti4 Ti 0.23980 0.23980 0.00606 1.00000
S1 S 0.02621 0.51968 0.78553 1.00000
S2 S 0.51968 0.02621 0.78553 1.00000
S3 S 0.52159 0.52159 0.79071 1.00000
S4 S 0.02975 0.02975 0.76702 1.00000
S5 S 0.97025 0.97025 0.23298 1.00000
S6 S 0.47841 0.47841 0.20929 1.00000
S7 S 0.48032 0.97379 0.21447 1.00000
S8 S 0.97379 0.48032 0.21447 1.00000
获取直接链接