Ti2Cu(AgS3)2
Alexandria ALEXAlex-ID: agm004580290 · 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
AB2C2D6_19_spg147
Ti2S5 Ti(AgS)4 TiCu3S4 Ti2CuS4
2022-06-25 23:09:18.987616
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004580290).
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 agm004580290
data_agm004580290
_cell_length_a 6.16238
_cell_length_b 6.16238
_cell_length_c 8.24980
_cell_angle_alpha 108.66920
_cell_angle_beta 108.66920
_cell_angle_gamma 119.85218
_cell_volume 209.05593
_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 0.31700 0.68300 0.50000 1.00000
Ti2 Ti 0.68300 0.31700 0.50000 1.00000
Cu1 Cu 0.00000 0.00000 0.50000 1.00000
Ag1 Ag 0.84767 0.15233 0.00000 1.00000
Ag2 Ag 0.15233 0.84767 0.00000 1.00000
S1 S 0.84262 0.84262 0.69420 1.00000
S2 S 0.20051 0.53783 0.72307 1.00000
S3 S 0.15738 0.15738 0.30580 1.00000
S4 S 0.53783 0.20051 0.72307 1.00000
S5 S 0.79949 0.46217 0.27693 1.00000
S6 S 0.46217 0.79949 0.27693 1.00000
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