Hf6Zn3Fe2Tc
Alexandria ALEXAlex-ID: agm044235079 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_436_spg12
Hf3Zn2Tc Hf3Zn2 HfFe HfZn2
2024-11-09 18:00:42.726492
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044235079).
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 agm044235079
data_agm044235079
_cell_length_a 7.19445
_cell_length_b 7.19445
_cell_length_c 8.04451
_cell_angle_alpha 57.50718
_cell_angle_beta 57.50718
_cell_angle_gamma 36.84962
_cell_volume 205.82727
_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 0.57950 0.57950 0.26154 1.00000
Hf2 Hf 0.75294 0.75294 0.73567 1.00000
Hf3 Hf 0.42050 0.42050 0.73846 1.00000
Hf4 Hf 0.90963 0.90963 0.26335 1.00000
Hf5 Hf 0.24706 0.24706 0.26433 1.00000
Hf6 Hf 0.09037 0.09037 0.73665 1.00000
Zn1 Zn 0.83383 0.83383 0.99569 1.00000
Zn2 Zn 0.16617 0.16617 0.00431 1.00000
Zn3 Zn 0.50000 0.50000 0.00000 1.00000
Fe1 Fe 0.66817 0.66817 0.50052 1.00000
Fe2 Fe 0.33183 0.33183 0.49948 1.00000
Tc1 Tc 0.00000 0.00000 0.50000 1.00000
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