TbZnAsS
Alexandria ALEXAlex-ID: agm005203967 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD_1545_spg166
Tb(ZnAs)3 Tb2S3
2022-07-10 19:00:17.357690
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005203967).
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 agm005203967
data_agm005203967
_cell_length_a 4.31297
_cell_length_b 4.31297
_cell_length_c 11.42001
_cell_angle_alpha 79.11526
_cell_angle_beta 79.11526
_cell_angle_gamma 60.00000
_cell_volume 179.54440
_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 0.10914 0.10914 0.67259 1.00000
Tb2 Tb 0.89086 0.89086 0.32741 1.00000
Zn1 Zn 0.69436 0.69436 0.91691 1.00000
Zn2 Zn 0.30564 0.30564 0.08309 1.00000
As1 As 0.61651 0.61651 0.15046 1.00000
As2 As 0.38349 0.38349 0.84954 1.00000
S1 S 0.80298 0.80298 0.59107 1.00000
S2 S 0.19702 0.19702 0.40893 1.00000
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