CeHfZr
Alexandria ALEXAlex-ID: agm005686920 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_2603_spg156
HfZr2 Ce Hf
2023-06-19 13:06:39.548845
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005686920).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005686920
data_agm005686920
_cell_length_a 3.25766
_cell_length_b 3.25609
_cell_length_c 15.71305
_cell_angle_alpha 89.99579
_cell_angle_beta 90.00000
_cell_angle_gamma 120.01591
_cell_volume 144.31929
_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
Ce1 Ce 0.83279 0.66558 0.91492 1.00000
Ce2 Ce 0.16721 0.33442 0.08508 1.00000
Hf1 Hf 0.83329 0.66657 0.57948 1.00000
Hf2 Hf 0.16671 0.33343 0.42052 1.00000
Zr1 Zr 0.50036 0.00071 0.25784 1.00000
Zr2 Zr 0.49964 0.99929 0.74216 1.00000
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