Ta2Ti(InS3)2
Alexandria ALEXAlex-ID: agm004580403 · 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_384_spg12
Ta2InS4 Ti3S4 TaInS2 InS
2022-06-25 22:32:18.447372
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004580403).
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 agm004580403
data_agm004580403
_cell_length_a 5.84892
_cell_length_b 5.84892
_cell_length_c 9.21149
_cell_angle_alpha 102.76534
_cell_angle_beta 102.76534
_cell_angle_gamma 119.67929
_cell_volume 245.88524
_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
Ta1 Ta 0.33656 0.66344 0.50000 1.00000
Ta2 Ta 0.66344 0.33656 0.50000 1.00000
Ti1 Ti 0.00000 0.00000 0.50000 1.00000
In1 In 0.79392 0.20608 0.00000 1.00000
In2 In 0.20608 0.79392 0.00000 1.00000
S1 S 0.80190 0.80190 0.68659 1.00000
S2 S 0.12544 0.45609 0.68237 1.00000
S3 S 0.19810 0.19810 0.31341 1.00000
S4 S 0.45609 0.12544 0.68237 1.00000
S5 S 0.87456 0.54391 0.31763 1.00000
S6 S 0.54391 0.87456 0.31763 1.00000
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