Sr8Co3IrO16
Alexandria ALEXAlex-ID: agm021102718 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C8D16_5_spg82
Sr2CoO4 Sr3(CoO3)2 Sr3IrO6
2024-11-11 22:43:26.201447
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021102718).
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 agm021102718
data_agm021102718
_cell_length_a 13.07573
_cell_length_b 13.07573
_cell_length_c 13.07573
_cell_angle_alpha 155.37539
_cell_angle_beta 155.37539
_cell_angle_gamma 35.10352
_cell_volume 387.69655
_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 0.56765 0.56765 0.00000 1.00000
Sr2 Sr 0.06859 0.06859 0.00000 1.00000
Sr3 Sr 0.17639 0.67639 0.50000 1.00000
Sr4 Sr 0.67639 0.17639 0.50000 1.00000
Sr5 Sr 0.93238 0.93238 0.00000 1.00000
Sr6 Sr 0.43144 0.43144 0.00000 1.00000
Sr7 Sr 0.82365 0.32365 0.50000 1.00000
Sr8 Sr 0.32365 0.82365 0.50000 1.00000
Co1 Co 0.25002 0.25002 0.00000 1.00000
Co2 Co 0.00002 0.50002 0.50000 1.00000
Co3 Co 0.50002 0.00002 0.50000 1.00000
Ir1 Ir 0.75002 0.75002 0.00000 1.00000
O1 O 0.66867 0.66867 0.00000 1.00000
O2 O 0.17127 0.17127 0.00000 1.00000
O3 O 0.07811 0.57811 0.50000 1.00000
O4 O 0.57811 0.07811 0.50000 1.00000
O5 O 0.83137 0.83137 0.00000 1.00000
O6 O 0.32877 0.32877 0.00000 1.00000
O7 O 0.92193 0.42193 0.50000 1.00000
O8 O 0.42193 0.92193 0.50000 1.00000
O9 O 0.75002 0.75001 0.50000 1.00000
O10 O 0.75001 0.25001 0.99999 1.00000
O11 O 0.50506 0.99720 0.00223 1.00000
O12 O 0.50283 0.50506 0.50786 1.00000
O13 O 0.25001 0.25002 0.50000 1.00000
O14 O 0.25002 0.75002 0.00001 1.00000
O15 O 0.99497 0.50283 0.99777 1.00000
O16 O 0.99720 0.99497 0.49214 1.00000
