Hf2Al2ZnRh5
Alexandria ALEXAlex-ID: agm005142008 · 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
AB2C2D5_48_spg127
HfAlRh2 HfZnRh2 AlRh
2022-07-14 11:17:29.379304
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005142008).
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 agm005142008
data_agm005142008
_cell_length_a 3.43399
_cell_length_b 9.54201
_cell_length_c 9.54201
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 312.66485
_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 0.00000 0.67506 0.17506 1.00000
Hf2 Hf 0.00000 0.32494 0.82494 1.00000
Hf3 Hf 0.00000 0.17506 0.32494 1.00000
Hf4 Hf 0.00000 0.82494 0.67506 1.00000
Al1 Al 0.00000 0.12510 0.62510 1.00000
Al2 Al 0.00000 0.87490 0.37490 1.00000
Al3 Al 0.00000 0.62510 0.87490 1.00000
Al4 Al 0.00000 0.37490 0.12510 1.00000
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
Zn2 Zn 0.00000 0.50000 0.50000 1.00000
Rh1 Rh 0.50000 0.20192 0.07304 1.00000
Rh2 Rh 0.50000 0.79808 0.92696 1.00000
Rh3 Rh 0.50000 0.07304 0.79808 1.00000
Rh4 Rh 0.50000 0.70192 0.42696 1.00000
Rh5 Rh 0.50000 0.92696 0.20192 1.00000
Rh6 Rh 0.50000 0.29808 0.57304 1.00000
Rh7 Rh 0.50000 0.57304 0.70192 1.00000
Rh8 Rh 0.50000 0.42696 0.29808 1.00000
Rh9 Rh 0.50000 0.50000 0.00000 1.00000
Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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