Mg3H6Pt
Alexandria ALEXAlex-ID: agm091136870 · 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
AB3C6_3064_spg8
Mg2H4Pt MgH2
2025-05-27 03:14:12
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm091136870).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm091136870
data_agm091136870
_cell_length_a 4.66131
_cell_length_b 6.65896
_cell_length_c 6.65931
_cell_angle_alpha 108.12366
_cell_angle_beta 90.67466
_cell_angle_gamma 89.32298
_cell_volume 196.42569
_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 0.96171 0.56772 0.85814 1.00000
Mg2 Mg 0.44479 0.38412 0.15225 1.00000
Mg3 Mg 0.96176 0.14189 0.43232 1.00000
Mg4 Mg 0.44468 0.84776 0.61592 1.00000
Mg5 Mg 0.41912 0.89279 0.10725 1.00000
Mg6 Mg 0.92192 0.09728 0.90275 1.00000
H1 H 0.17359 0.83194 0.84169 1.00000
H2 H 0.67958 0.14044 0.17501 1.00000
H3 H 0.17368 0.15835 0.16807 1.00000
H4 H 0.67951 0.82501 0.85965 1.00000
H5 H 0.86927 0.46774 0.18086 1.00000
H6 H 0.48354 0.50833 0.91280 1.00000
H7 H 0.86895 0.81862 0.53224 1.00000
H8 H 0.48370 0.08718 0.49166 1.00000
H9 H 0.86583 0.83614 0.16407 1.00000
H10 H 0.20760 0.39659 0.60342 1.00000
H11 H 0.25873 0.57979 0.42017 1.00000
H12 H 0.70432 0.42124 0.57880 1.00000
Pt1 Pt 0.04533 0.70398 0.29601 1.00000
Pt2 Pt 0.48995 0.29308 0.70691 1.00000
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