Hf(Pt3Rh)2
Alexandria ALEXAlex-ID: agm005672355 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2771_spg15
PtRh6 HfPt8 HfPt3
2023-07-09 07:40:17.214051
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005672355).
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 agm005672355
data_agm005672355
_cell_length_a 5.14685
_cell_length_b 9.10962
_cell_length_c 9.10962
_cell_angle_alpha 45.01240
_cell_angle_beta 103.37546
_cell_angle_gamma 103.37550
_cell_volume 292.45545
_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 0.25000 0.18666 0.81334 1.00000
Hf2 Hf 0.75000 0.81334 0.18666 1.00000
Pt1 Pt 0.57149 0.58521 0.58168 1.00000
Pt2 Pt 0.92851 0.41832 0.41479 1.00000
Pt3 Pt 0.42851 0.41479 0.41832 1.00000
Pt4 Pt 0.07149 0.58168 0.58521 1.00000
Pt5 Pt 0.89462 0.96336 0.37454 1.00000
Pt6 Pt 0.60538 0.62546 0.03664 1.00000
Pt7 Pt 0.10538 0.03664 0.62546 1.00000
Pt8 Pt 0.39462 0.37454 0.96336 1.00000
Pt9 Pt 0.16876 0.76331 0.05208 1.00000
Pt10 Pt 0.33124 0.94792 0.23669 1.00000
Pt11 Pt 0.83124 0.23669 0.94792 1.00000
Pt12 Pt 0.66876 0.05208 0.76331 1.00000
Rh1 Rh 0.40549 0.81254 0.65159 1.00000
Rh2 Rh 0.09451 0.34841 0.18746 1.00000
Rh3 Rh 0.59451 0.18746 0.34841 1.00000
Rh4 Rh 0.90549 0.65159 0.81254 1.00000
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