Mg2H6Pt
Alexandria ALEXAlex-ID: agm078790163 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1672_spg7
Mg2H4Pt MgH6Pt MgH2
2025-05-27 03:03:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078790163).
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 agm078790163
data_agm078790163
_cell_length_a 4.39412
_cell_length_b 6.19029
_cell_length_c 7.37934
_cell_angle_alpha 90.00000
_cell_angle_beta 120.70625
_cell_angle_gamma 90.00000
_cell_volume 172.58244
_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 0.24736 0.38810 0.79018 1.00000
Mg2 Mg 0.75264 0.61190 0.20982 1.00000
Mg3 Mg 0.75264 0.88810 0.70982 1.00000
Mg4 Mg 0.24736 0.11190 0.29018 1.00000
H1 H 0.38158 0.05633 0.75339 1.00000
H2 H 0.61842 0.94367 0.24661 1.00000
H3 H 0.61842 0.55633 0.74661 1.00000
H4 H 0.38158 0.44367 0.25339 1.00000
H5 H 0.82849 0.65258 0.52223 1.00000
H6 H 0.17151 0.34742 0.47777 1.00000
H7 H 0.17151 0.15258 0.97777 1.00000
H8 H 0.82849 0.84742 0.02223 1.00000
H9 H 0.24551 0.63175 0.94373 1.00000
H10 H 0.75449 0.36825 0.05627 1.00000
H11 H 0.75449 0.13175 0.55627 1.00000
H12 H 0.24551 0.86825 0.44373 1.00000
Pt1 Pt 0.50000 0.50000 0.50000 1.00000
Pt2 Pt 0.50000 0.00000 0.00000 1.00000
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