Sm6Te2P3I
Alexandria ALEXAlex-ID: agm030247667 · 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
AB2C3D6_125_spg2
Sm3TeP2 Sm2TeP Sm2PI2 Sm
2025-03-12 22:58:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm030247667).
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 agm030247667
data_agm030247667
_cell_length_a 9.72616
_cell_length_b 9.72616
_cell_length_c 8.77201
_cell_angle_alpha 73.42699
_cell_angle_beta 106.57301
_cell_angle_gamma 155.07379
_cell_volume 334.47209
_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 0.32024 0.67976 0.43710 1.00000
Sm2 Sm 0.65836 0.34164 0.10467 1.00000
Sm3 Sm 0.67976 0.32024 0.56290 1.00000
Sm4 Sm 0.99084 0.00916 0.78439 1.00000
Sm5 Sm 0.00916 0.99084 0.21561 1.00000
Sm6 Sm 0.34164 0.65836 0.89533 1.00000
Te1 Te 0.83513 0.16487 0.17095 1.00000
Te2 Te 0.16487 0.83513 0.82905 1.00000
P1 P 0.50000 0.50000 0.00000 1.00000
P2 P 0.83455 0.16545 0.66689 1.00000
P3 P 0.16545 0.83455 0.33311 1.00000
I1 I 0.50000 0.50000 0.50000 1.00000
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