SrLa6PdI12
Alexandria ALEXAlex-ID: agm022257585 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6D12_1_spg148
LaI2 LaPd SrI2
2025-02-28 20:42:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm022257585).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm022257585
data_agm022257585
_cell_length_a 10.21731
_cell_length_b 10.21731
_cell_length_c 10.21731
_cell_angle_alpha 106.41404
_cell_angle_beta 106.41404
_cell_angle_gamma 106.41404
_cell_volume 902.11231
_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
Sr1 Sr 0.50000 0.50000 0.50000 1.00000
La1 La 0.69264 0.89710 0.97869 1.00000
La2 La 0.02131 0.30736 0.10290 1.00000
La3 La 0.30736 0.10290 0.02131 1.00000
La4 La 0.10290 0.02131 0.30736 1.00000
La5 La 0.89710 0.97869 0.69264 1.00000
La6 La 0.97869 0.69264 0.89710 1.00000
Pd1 Pd 0.00000 0.00000 0.00000 1.00000
I1 I 0.15020 0.37295 0.45800 1.00000
I2 I 0.06767 0.67450 0.22195 1.00000
I3 I 0.67450 0.22195 0.06767 1.00000
I4 I 0.22195 0.06767 0.67450 1.00000
I5 I 0.62705 0.54200 0.84980 1.00000
I6 I 0.45800 0.15020 0.37295 1.00000
I7 I 0.77805 0.93233 0.32550 1.00000
I8 I 0.32550 0.77805 0.93233 1.00000
I9 I 0.93233 0.32550 0.77805 1.00000
I10 I 0.54200 0.84980 0.62705 1.00000
I11 I 0.84980 0.62705 0.54200 1.00000
I12 I 0.37295 0.45800 0.15020 1.00000
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