SnTeIr
Alexandria ALEXAlex-ID: agm005653658 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_1428_spg1
Sn3Te3Ir2 Ir
2023-06-19 13:21:38.091095
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005653658).
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 agm005653658
data_agm005653658
_cell_length_a 4.07286
_cell_length_b 8.94790
_cell_length_c 6.32559
_cell_angle_alpha 69.64644
_cell_angle_beta 89.77041
_cell_angle_gamma 46.81644
_cell_volume 148.07633
_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
Sn1 Sn 0.97156 0.67702 0.56616 1.00000
Sn2 Sn 0.72016 0.17699 0.14588 1.00000
Te1 Te 0.50362 0.65353 0.10530 1.00000
Te2 Te 0.21451 0.18067 0.62411 1.00000
Ir1 Ir 0.86238 0.41593 0.86175 1.00000
Ir2 Ir 0.10258 0.92210 0.62101 1.00000
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