Ba4HfTa2CdO12
Alexandria ALEXAlex-ID: agm011308600 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4E12_21_spg141
Ba3Ta2CdO9 BaHfO3
2024-08-24 23:46:15.763794
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011308600).
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 agm011308600
data_agm011308600
_cell_length_a 10.35844
_cell_length_b 10.35844
_cell_length_c 10.35844
_cell_angle_alpha 132.17721
_cell_angle_beta 132.17721
_cell_angle_gamma 69.94929
_cell_volume 598.47446
_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
Ba1 Ba 0.87500 0.36816 0.99316 1.00000
Ba2 Ba 0.37500 0.36816 0.49316 1.00000
Ba3 Ba 0.37500 0.88184 0.00684 1.00000
Ba4 Ba 0.87500 0.88184 0.50684 1.00000
Ba5 Ba 0.11816 0.62500 0.99316 1.00000
Ba6 Ba 0.63184 0.62500 0.50684 1.00000
Ba7 Ba 0.11816 0.12500 0.49316 1.00000
Ba8 Ba 0.63184 0.12500 0.00684 1.00000
Hf1 Hf 0.50000 0.50000 0.00000 1.00000
Hf2 Hf 0.25000 0.75000 0.50000 1.00000
Ta1 Ta 0.49691 0.99691 0.50000 1.00000
Ta2 Ta 0.00309 0.50309 0.50000 1.00000
Ta3 Ta 0.25309 0.25309 0.00000 1.00000
Ta4 Ta 0.74691 0.74691 0.00000 1.00000
Cd1 Cd 0.00000 0.00000 0.00000 1.00000
Cd2 Cd 0.75000 0.25000 0.50000 1.00000
O1 O 0.13891 0.13891 0.00000 1.00000
O2 O 0.61109 0.11109 0.50000 1.00000
O3 O 0.25952 0.99226 0.26726 1.00000
O4 O 0.72501 0.99226 0.73274 1.00000
O5 O 0.00774 0.74048 0.73274 1.00000
O6 O 0.49559 0.74826 0.25267 1.00000
O7 O 0.25441 0.50174 0.24733 1.00000
O8 O 0.74226 0.50952 0.76726 1.00000
O9 O 0.12711 0.62711 0.50000 1.00000
O10 O 0.62289 0.62289 0.00000 1.00000
O11 O 0.37711 0.37711 0.00000 1.00000
O12 O 0.88891 0.38891 0.50000 1.00000
O13 O 0.25174 0.50441 0.74733 1.00000
O14 O 0.02499 0.25774 0.76726 1.00000
O15 O 0.75708 0.50441 0.25267 1.00000
O16 O 0.49048 0.25774 0.23274 1.00000
O17 O 0.00774 0.27499 0.26726 1.00000
O18 O 0.49559 0.24292 0.74733 1.00000
O19 O 0.25441 0.00708 0.75267 1.00000
O20 O 0.74226 0.97501 0.23274 1.00000
O21 O 0.37289 0.87289 0.50000 1.00000
O22 O 0.86109 0.86109 0.00000 1.00000
O23 O 0.99292 0.74559 0.24733 1.00000
O24 O 0.49826 0.74559 0.75267 1.00000
