Hf3In3Cu2Rh
Alexandria ALEXAlex-ID: agm034981375 · 空间群: P-6 (#174)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D3_19_spg174
Hf3In3Rh2 HfInCu2 Hf2InCu2 In
2024-10-03 18:22:11.043845
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034981375).
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 agm034981375
data_agm034981375
_cell_length_a 7.39207
_cell_length_b 7.39207
_cell_length_c 7.11106
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 336.50949
_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 0.42139 0.38203 0.50000 1.00000
Hf2 Hf 0.96064 0.57861 0.50000 1.00000
Hf3 Hf 0.61797 0.03936 0.50000 1.00000
Hf4 Hf 0.99766 0.60016 0.00000 1.00000
Hf5 Hf 0.39984 0.39749 0.00000 1.00000
Hf6 Hf 0.60251 0.00234 0.00000 1.00000
In1 In 0.25710 0.98295 0.25031 1.00000
In2 In 0.72584 0.74290 0.25031 1.00000
In3 In 0.01705 0.27416 0.25031 1.00000
In4 In 0.25710 0.98295 0.74969 1.00000
In5 In 0.72584 0.74290 0.74969 1.00000
In6 In 0.01705 0.27416 0.74969 1.00000
Cu1 Cu 0.00000 0.00000 0.50000 1.00000
Cu2 Cu 0.00000 0.00000 0.00000 1.00000
Cu3 Cu 0.33333 0.66667 0.29346 1.00000
Cu4 Cu 0.33333 0.66667 0.70654 1.00000
Rh1 Rh 0.66667 0.33333 0.77883 1.00000
Rh2 Rh 0.66667 0.33333 0.22117 1.00000
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