Gd3InO6
Alexandria ALEXAlex-ID: agm005253367 · 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
AB3C6_17_spg148
GdInO3 Gd2O3
2023-05-08 11:15:21.783658
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005253367).
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 agm005253367
data_agm005253367
_cell_length_a 6.76229
_cell_length_b 6.76229
_cell_length_c 6.76229
_cell_angle_alpha 92.09178
_cell_angle_beta 92.09178
_cell_angle_gamma 92.09178
_cell_volume 308.59604
_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
Gd1 Gd 0.06745 0.55967 0.25309 1.00000
Gd2 Gd 0.25309 0.06745 0.55967 1.00000
Gd3 Gd 0.44033 0.74691 0.93255 1.00000
Gd4 Gd 0.55967 0.25309 0.06745 1.00000
Gd5 Gd 0.74691 0.93255 0.44033 1.00000
Gd6 Gd 0.93255 0.44033 0.74691 1.00000
In1 In 0.00000 0.00000 0.00000 1.00000
In2 In 0.50000 0.50000 0.50000 1.00000
O1 O 0.08866 0.69004 0.93125 1.00000
O2 O 0.06875 0.91134 0.30996 1.00000
O3 O 0.18945 0.40395 0.53456 1.00000
O4 O 0.30996 0.06875 0.91134 1.00000
O5 O 0.40395 0.53456 0.18945 1.00000
O6 O 0.46544 0.81055 0.59605 1.00000
O7 O 0.53456 0.18945 0.40395 1.00000
O8 O 0.59605 0.46544 0.81055 1.00000
O9 O 0.69004 0.93125 0.08866 1.00000
O10 O 0.81055 0.59605 0.46544 1.00000
O11 O 0.93125 0.08866 0.69004 1.00000
O12 O 0.91134 0.30996 0.06875 1.00000
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