Tb3SiS2
Alexandria ALEXAlex-ID: agm015775095 · 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
AB2C3_2512_spg10
Tb4SiS3 TbSi
2025-04-15 09:35:30
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm015775095).
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 agm015775095
data_agm015775095
_cell_length_a 6.96347
_cell_length_b 6.96347
_cell_length_c 6.94442
_cell_angle_alpha 80.41723
_cell_angle_beta 99.58277
_cell_angle_gamma 59.94890
_cell_volume 274.81398
_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 0.74616 0.25384 0.24643 1.00000
Tb2 Tb 0.25384 0.74616 0.75357 1.00000
Tb3 Tb 0.08226 0.58192 0.24702 1.00000
Tb4 Tb 0.41808 0.91774 0.24702 1.00000
Tb5 Tb 0.58192 0.08226 0.75298 1.00000
Tb6 Tb 0.91774 0.41808 0.75298 1.00000
Si1 Si 0.66689 0.66689 0.00000 1.00000
Si2 Si 0.33311 0.33311 0.00000 1.00000
S1 S 0.50000 0.50000 0.50000 1.00000
S2 S 0.00000 0.00000 0.00000 1.00000
S3 S 0.83399 0.83399 0.50000 1.00000
S4 S 0.16601 0.16601 0.50000 1.00000
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