Ba(HfZr)2
Alexandria ALEXAlex-ID: agm003030516 · 空间群: P4/mbm (#127)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_10_spg127
HfZr2 Ba Hf
2023-03-27 07:10:53.635034
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003030516).
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 agm003030516
data_agm003030516
_cell_length_a 9.13753
_cell_length_b 9.13753
_cell_length_c 3.30286
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 275.77038
_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
Hf1 Hf 0.16754 0.66754 0.50000 1.00000
Hf2 Hf 0.66754 0.83246 0.50000 1.00000
Hf3 Hf 0.83246 0.33246 0.50000 1.00000
Hf4 Hf 0.33246 0.16754 0.50000 1.00000
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Ba2 Ba 0.50000 0.50000 0.00000 1.00000
Zr1 Zr 0.38244 0.88244 0.00000 1.00000
Zr2 Zr 0.88244 0.61756 0.00000 1.00000
Zr3 Zr 0.61756 0.11756 0.00000 1.00000
Zr4 Zr 0.11756 0.38244 0.00000 1.00000
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