Tb2SiH3
Alexandria ALEXAlex-ID: agm006397196 · 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_6_spg12
TbSiH TbH2
2024-02-27 14:28:44.536092
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006397196).
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 agm006397196
data_agm006397196
_cell_length_a 7.70519
_cell_length_b 7.70519
_cell_length_c 7.34634
_cell_angle_alpha 56.49507
_cell_angle_beta 56.49507
_cell_angle_gamma 28.60792
_cell_volume 171.63600
_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 0.52736 0.52736 0.72665 1.00000
Tb2 Tb 0.47264 0.47264 0.27335 1.00000
Tb3 Tb 0.21658 0.21658 0.77537 1.00000
Tb4 Tb 0.78342 0.78342 0.22463 1.00000
Si1 Si 0.09825 0.09825 0.34569 1.00000
Si2 Si 0.90175 0.90175 0.65431 1.00000
H1 H 0.70134 0.70134 0.58993 1.00000
H2 H 0.06932 0.06932 0.79682 1.00000
H3 H 0.38745 0.38745 0.07246 1.00000
H4 H 0.61255 0.61255 0.92754 1.00000
H5 H 0.93068 0.93068 0.20318 1.00000
H6 H 0.29866 0.29866 0.41007 1.00000
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