Hf3(Zr2Fe)2
Alexandria ALEXAlex-ID: agm005672804 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_882_spg2
HfZr2 Zr HfFe
2023-06-27 00:20:00.744107
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005672804).
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 agm005672804
data_agm005672804
_cell_length_a 5.46280
_cell_length_b 6.35657
_cell_length_c 6.89944
_cell_angle_alpha 76.69839
_cell_angle_beta 82.32379
_cell_angle_gamma 50.43353
_cell_volume 179.70780
_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 0.36928 0.59665 0.69361 1.00000
Hf2 Hf 0.00000 0.00000 0.00000 1.00000
Hf3 Hf 0.63072 0.40335 0.30639 1.00000
Zr1 Zr 0.29531 0.26884 0.08215 1.00000
Zr2 Zr 0.70469 0.73116 0.91785 1.00000
Zr3 Zr 0.19397 0.20701 0.61833 1.00000
Zr4 Zr 0.80603 0.79299 0.38167 1.00000
Fe1 Fe 0.23259 0.91809 0.34235 1.00000
Fe2 Fe 0.76741 0.08191 0.65765 1.00000
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