MgZr(H3Pt)2
Alexandria ALEXAlex-ID: agm007455305 · 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_427_spg15
MgH6Pt ZrPt3 ZrH2 MgPt
2024-02-09 08:01:00
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007455305).
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 agm007455305
data_agm007455305
_cell_length_a 5.94504
_cell_length_b 5.94504
_cell_length_c 6.63821
_cell_angle_alpha 72.45018
_cell_angle_beta 72.45018
_cell_angle_gamma 105.59655
_cell_volume 195.87069
_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
Mg1 Mg 0.61998 0.38002 0.75000 1.00000
Mg2 Mg 0.38002 0.61998 0.25000 1.00000
Zr1 Zr 0.21351 0.78649 0.75000 1.00000
Zr2 Zr 0.78649 0.21351 0.25000 1.00000
H1 H 0.60188 0.08574 0.61586 1.00000
H2 H 0.91426 0.39812 0.88414 1.00000
H3 H 0.39812 0.91426 0.38414 1.00000
H4 H 0.08574 0.60188 0.11586 1.00000
H5 H 0.73214 0.82183 0.43583 1.00000
H6 H 0.17817 0.26786 0.06417 1.00000
H7 H 0.26786 0.17817 0.56417 1.00000
H8 H 0.82183 0.73214 0.93583 1.00000
H9 H 0.46381 0.68716 0.89997 1.00000
H10 H 0.31284 0.53619 0.60003 1.00000
H11 H 0.53619 0.31284 0.10003 1.00000
H12 H 0.68716 0.46381 0.39997 1.00000
Pt1 Pt 0.88503 0.76600 0.19182 1.00000
Pt2 Pt 0.23400 0.11497 0.30818 1.00000
Pt3 Pt 0.11497 0.23400 0.80818 1.00000
Pt4 Pt 0.76600 0.88503 0.69182 1.00000
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