Ta2In(HS2)2
Alexandria ALEXAlex-ID: agm073028126 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D4_405_spg12
TaHS2 In
2024-10-28 22:17:30
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073028126).
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 agm073028126
data_agm073028126
_cell_length_a 9.49766
_cell_length_b 9.49766
_cell_length_c 9.49766
_cell_angle_alpha 159.87188
_cell_angle_beta 144.44607
_cell_angle_gamma 41.19312
_cell_volume 171.15216
_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 0.26048 0.24983 0.01065 1.00000
Ta2 Ta 0.76082 0.75017 0.01065 1.00000
In1 In 0.42817 0.50000 0.92817 1.00000
H1 H 0.59296 0.25076 0.34221 1.00000
H2 H 0.09145 0.74924 0.34221 1.00000
S1 S 0.83241 0.15666 0.67576 1.00000
S2 S 0.51910 0.84334 0.67576 1.00000
S3 S 0.02069 0.34346 0.67722 1.00000
S4 S 0.33376 0.65654 0.67722 1.00000
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