ZrH6Pt2Rh
Alexandria ALEXAlex-ID: agm007693377 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_391_spg1
Zr2Pt5Rh ZrH3Rh H8Rh3 H2
2024-03-16 01:23:46.738803
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007693377).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm007693377
data_agm007693377
_cell_length_a 3.54148
_cell_length_b 5.07185
_cell_length_c 5.80693
_cell_angle_alpha 100.58607
_cell_angle_beta 72.31293
_cell_angle_gamma 110.47716
_cell_volume 92.74253
_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
Zr1 Zr 0.51808 0.00793 0.51964 1.00000
H1 H 0.06439 0.90887 0.32635 1.00000
H2 H 0.78779 0.18795 0.16280 1.00000
H3 H 0.62953 0.48846 0.78247 1.00000
H4 H 0.95036 0.09888 0.74788 1.00000
H5 H 0.26962 0.90253 0.91334 1.00000
H6 H 0.47715 0.56725 0.16418 1.00000
Pt1 Pt 0.90586 0.54424 0.28237 1.00000
Pt2 Pt 0.17832 0.45773 0.65380 1.00000
Rh1 Rh 0.71890 0.83616 0.94716 1.00000
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