YZr(H3Pt)2
Alexandria ALEXAlex-ID: agm007708446 · 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
ABC2D6_422_spg15
YH3 Zr4H15 ZrPt3 H2
2024-03-16 01:00:54.889476
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007708446).
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 agm007708446
data_agm007708446
_cell_length_a 6.09502
_cell_length_b 6.09502
_cell_length_c 7.09173
_cell_angle_alpha 67.36352
_cell_angle_beta 67.36352
_cell_angle_gamma 101.60592
_cell_volume 204.68998
_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
Y1 Y 0.37909 0.62091 0.75000 1.00000
Y2 Y 0.62091 0.37909 0.25000 1.00000
Zr1 Zr 0.79656 0.20344 0.75000 1.00000
Zr2 Zr 0.20344 0.79656 0.25000 1.00000
H1 H 0.40089 0.91166 0.88826 1.00000
H2 H 0.08834 0.59911 0.61174 1.00000
H3 H 0.59911 0.08834 0.11174 1.00000
H4 H 0.91166 0.40089 0.38826 1.00000
H5 H 0.33757 0.20241 0.10833 1.00000
H6 H 0.79759 0.66243 0.39167 1.00000
H7 H 0.66243 0.79759 0.89167 1.00000
H8 H 0.20241 0.33757 0.60833 1.00000
H9 H 0.53957 0.32876 0.64991 1.00000
H10 H 0.67124 0.46043 0.85009 1.00000
H11 H 0.46043 0.67124 0.35009 1.00000
H12 H 0.32876 0.53957 0.14991 1.00000
Pt1 Pt 0.08467 0.24158 0.27774 1.00000
Pt2 Pt 0.75842 0.91533 0.22226 1.00000
Pt3 Pt 0.91533 0.75842 0.72226 1.00000
Pt4 Pt 0.24158 0.08467 0.77774 1.00000
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