SmTaZnO5
Alexandria ALEXAlex-ID: agm026985259 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD5_317_spg2
SmTaO4 ZnO
2024-10-28 14:13:34
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm026985259).
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 agm026985259
data_agm026985259
_cell_length_a 5.78611
_cell_length_b 5.78611
_cell_length_c 7.64372
_cell_angle_alpha 74.64923
_cell_angle_beta 105.35077
_cell_angle_gamma 74.54223
_cell_volume 221.83293
_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 0.32437 0.32437 0.25000 1.00000
Sm2 Sm 0.67563 0.67563 0.75000 1.00000
Ta1 Ta 0.00000 0.00000 0.00000 1.00000
Ta2 Ta 0.00000 0.00000 0.50000 1.00000
Zn1 Zn 0.68488 0.68488 0.25000 1.00000
Zn2 Zn 0.31512 0.31512 0.75000 1.00000
O1 O 0.06061 0.06061 0.25000 1.00000
O2 O 0.93939 0.93939 0.75000 1.00000
O3 O 0.70071 0.87881 0.42360 1.00000
O4 O 0.29929 0.12119 0.57640 1.00000
O5 O 0.87881 0.70071 0.07640 1.00000
O6 O 0.12119 0.29929 0.92360 1.00000
O7 O 0.33874 0.72768 0.09496 1.00000
O8 O 0.66126 0.27232 0.90504 1.00000
O9 O 0.72768 0.33874 0.40504 1.00000
O10 O 0.27232 0.66126 0.59496 1.00000
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