Sr3YHf2V2O12
Alexandria ALEXAlex-ID: agm010821796 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D3E12_32_spg1
SrVO3 SrHfO3 YVO3
2024-04-08 11:10:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010821796).
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 agm010821796
data_agm010821796
_cell_length_a 5.62227
_cell_length_b 5.70635
_cell_length_c 8.01918
_cell_angle_alpha 89.94021
_cell_angle_beta 90.22931
_cell_angle_gamma 90.71006
_cell_volume 257.25419
_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 0.49019 0.46210 0.25269 1.00000
Sr2 Sr 0.00524 0.97792 0.25213 1.00000
Sr3 Sr 0.50651 0.53357 0.74651 1.00000
Y1 Y 0.99246 0.05529 0.74492 1.00000
Hf1 Hf 0.00125 0.50623 0.49815 1.00000
Hf2 Hf 0.50060 0.99944 0.99948 1.00000
V1 V 0.00675 0.50351 0.99611 1.00000
V2 V 0.49552 0.99874 0.50469 1.00000
O1 O 0.71834 0.27562 0.54241 1.00000
O2 O 0.80068 0.79069 0.94546 1.00000
O3 O 0.27601 0.70247 0.03273 1.00000
O4 O 0.20851 0.20975 0.47770 1.00000
O5 O 0.29880 0.70911 0.46763 1.00000
O6 O 0.21224 0.22157 0.02981 1.00000
O7 O 0.73526 0.27985 0.95536 1.00000
O8 O 0.80315 0.80111 0.55442 1.00000
O9 O 0.56040 0.00875 0.24905 1.00000
O10 O 0.93457 0.51669 0.24104 1.00000
O11 O 0.39056 0.98318 0.75182 1.00000
O12 O 0.06294 0.46442 0.75789 1.00000
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