Sm3(TeI)2
Alexandria ALEXAlex-ID: agm003305331 · 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
A2B2C3_29_spg12
Sm2TeI2 SmTe
2022-02-04 00:07:54.945633
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003305331).
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 agm003305331
data_agm003305331
_cell_length_a 4.28951
_cell_length_b 7.75232
_cell_length_c 7.77056
_cell_angle_alpha 104.22999
_cell_angle_beta 90.02736
_cell_angle_gamma 106.19655
_cell_volume 239.86725
_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
Sm1 Sm 0.00000 0.00000 0.00000 1.00000
Sm2 Sm 0.73146 0.46437 0.26585 1.00000
Sm3 Sm 0.26854 0.53563 0.73415 1.00000
Te1 Te 0.88743 0.77256 0.61152 1.00000
Te2 Te 0.11257 0.22744 0.38848 1.00000
I1 I 0.62403 0.24827 0.84878 1.00000
I2 I 0.37597 0.75173 0.15122 1.00000
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