Na2MgH6Pt
Alexandria ALEXAlex-ID: agm070976953 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_2690_spg212
Na2H6Pt Mg2Pt NaMgH3
2024-08-06 21:41:42.326693
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070976953).
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 agm070976953
data_agm070976953
_cell_length_a 8.27464
_cell_length_b 8.27464
_cell_length_c 8.27464
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 566.56222
_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
Na1 Na 0.34164 0.34164 0.34164 1.00000
Na2 Na 0.15836 0.65836 0.84164 1.00000
Na3 Na 0.65836 0.84164 0.15836 1.00000
Na4 Na 0.84164 0.15836 0.65836 1.00000
Na5 Na 0.59164 0.09164 0.40836 1.00000
Na6 Na 0.90836 0.90836 0.90836 1.00000
Na7 Na 0.09164 0.40836 0.59164 1.00000
Na8 Na 0.40836 0.59164 0.09164 1.00000
Mg1 Mg 0.62500 0.62500 0.62500 1.00000
Mg2 Mg 0.87500 0.37500 0.12500 1.00000
Mg3 Mg 0.37500 0.12500 0.87500 1.00000
Mg4 Mg 0.12500 0.87500 0.37500 1.00000
H1 H 0.00012 0.19243 0.98319 1.00000
H2 H 0.49988 0.80757 0.48319 1.00000
H3 H 0.99988 0.69243 0.51681 1.00000
H4 H 0.50012 0.30757 0.01681 1.00000
H5 H 0.98319 0.00012 0.19243 1.00000
H6 H 0.48319 0.49988 0.80757 1.00000
H7 H 0.51681 0.99988 0.69243 1.00000
H8 H 0.01681 0.50012 0.30757 1.00000
H9 H 0.19243 0.98319 0.00012 1.00000
H10 H 0.80757 0.48319 0.49988 1.00000
H11 H 0.69243 0.51681 0.99988 1.00000
H12 H 0.30757 0.01681 0.50012 1.00000
H13 H 0.44243 0.75012 0.76681 1.00000
H14 H 0.05757 0.24988 0.26681 1.00000
H15 H 0.94243 0.74988 0.23319 1.00000
H16 H 0.55757 0.25012 0.73319 1.00000
H17 H 0.25012 0.73319 0.55757 1.00000
H18 H 0.74988 0.23319 0.94243 1.00000
H19 H 0.24988 0.26681 0.05757 1.00000
H20 H 0.75012 0.76681 0.44243 1.00000
H21 H 0.23319 0.94243 0.74988 1.00000
H22 H 0.73319 0.55757 0.25012 1.00000
H23 H 0.76681 0.44243 0.75012 1.00000
H24 H 0.26681 0.05757 0.24988 1.00000
Pt1 Pt 0.12500 0.12500 0.12500 1.00000
Pt2 Pt 0.37500 0.87500 0.62500 1.00000
Pt3 Pt 0.87500 0.62500 0.37500 1.00000
Pt4 Pt 0.62500 0.37500 0.87500 1.00000
