Tb2Sc(InS2)3
Alexandria ALEXAlex-ID: agm011574009 · 空间群: P-31m (#162)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_1_spg12
Sc2S3 Tb2S3 In InS
2024-06-27 21:23:06.120433
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011574009).
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 agm011574009
data_agm011574009
_cell_length_a 6.79709
_cell_length_b 6.79709
_cell_length_c 7.64018
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 305.68962
_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
Tb1 Tb 0.66667 0.33333 0.00000 1.00000
Tb2 Tb 0.33333 0.66667 0.00000 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
In1 In 0.33333 0.66667 0.50000 1.00000
In2 In 0.66667 0.33333 0.50000 1.00000
In3 In 0.00000 0.00000 0.50000 1.00000
S1 S 0.31870 0.00000 0.80431 1.00000
S2 S 0.00000 0.68130 0.19569 1.00000
S3 S 0.68130 0.00000 0.19569 1.00000
S4 S 0.68130 0.68130 0.80431 1.00000
S5 S 0.00000 0.31870 0.80431 1.00000
S6 S 0.31870 0.31870 0.19569 1.00000
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