Sm8IrPt3I4
Alexandria ALEXAlex-ID: agm004716367 · 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
AB3C4D8_65_spg12
Sm6IrPt2I3 Sm5Pt3 Sm3PtI3 SmPt
2023-02-04 04:19:44.666607
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004716367).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm004716367
data_agm004716367
_cell_length_a 8.42732
_cell_length_b 9.38431
_cell_length_c 8.42750
_cell_angle_alpha 116.69252
_cell_angle_beta 119.99929
_cell_angle_gamma 90.00000
_cell_volume 493.48249
_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 0.22527 0.68533 0.96003 1.00000
Sm2 Sm 0.22527 0.68534 0.45055 1.00000
Sm3 Sm 0.27165 0.31496 0.54330 1.00000
Sm4 Sm 0.73476 0.68533 0.96003 1.00000
Sm5 Sm 0.26524 0.31467 0.03997 1.00000
Sm6 Sm 0.72835 0.68504 0.45670 1.00000
Sm7 Sm 0.77473 0.31466 0.54945 1.00000
Sm8 Sm 0.77473 0.31467 0.03997 1.00000
Ir1 Ir 0.00000 0.50000 0.00000 1.00000
Pt1 Pt 0.50000 0.50000 0.00000 1.00000
Pt2 Pt 0.50000 0.50000 0.50000 1.00000
Pt3 Pt 0.00000 0.50000 0.50000 1.00000
I1 I 0.50000 0.00000 0.00000 1.00000
I2 I 0.50000 0.00000 0.50000 1.00000
I3 I 0.00000 0.00000 0.00000 1.00000
I4 I 0.00000 0.00000 0.50000 1.00000
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