Hf(Zr4Rh)2
Alexandria ALEXAlex-ID: agm003536244 · 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
AB2C8_17_spg12
Zr2Rh Zr HfRh
2022-03-18 17:56:23.060237
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003536244).
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 agm003536244
data_agm003536244
_cell_length_a 4.91425
_cell_length_b 7.61192
_cell_length_c 7.61192
_cell_angle_alpha 116.38060
_cell_angle_beta 98.36457
_cell_angle_gamma 98.36457
_cell_volume 245.17910
_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 0.50000 0.00000 0.00000 1.00000
Zr1 Zr 0.92029 0.91994 0.68620 1.00000
Zr2 Zr 0.92029 0.68620 0.91994 1.00000
Zr3 Zr 0.32495 0.61372 0.61372 1.00000
Zr4 Zr 0.50000 0.76422 0.23578 1.00000
Zr5 Zr 0.50000 0.23578 0.76422 1.00000
Zr6 Zr 0.67505 0.38628 0.38628 1.00000
Zr7 Zr 0.07971 0.31380 0.08006 1.00000
Zr8 Zr 0.07971 0.08006 0.31380 1.00000
Rh1 Rh 0.00000 0.31216 0.68784 1.00000
Rh2 Rh 0.00000 0.68784 0.31216 1.00000
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