NaMg(H3Pt)2
Alexandria ALEXAlex-ID: agm007463864 · 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_1201_spg15
Na2H6Pt MgPt2 MgH6Pt
2024-02-09 08:56:16
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007463864).
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 agm007463864
data_agm007463864
_cell_length_a 7.18849
_cell_length_b 7.18849
_cell_length_c 4.37050
_cell_angle_alpha 89.55377
_cell_angle_beta 89.55377
_cell_angle_gamma 113.22323
_cell_volume 207.52296
_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 0.60835 0.39165 0.75000 1.00000
Na2 Na 0.39165 0.60835 0.25000 1.00000
Mg1 Mg 0.14905 0.85095 0.75000 1.00000
Mg2 Mg 0.85095 0.14905 0.25000 1.00000
H1 H 0.61626 0.05624 0.77374 1.00000
H2 H 0.94376 0.38374 0.72626 1.00000
H3 H 0.38374 0.94376 0.22626 1.00000
H4 H 0.05624 0.61626 0.27374 1.00000
H5 H 0.83829 0.72520 0.66334 1.00000
H6 H 0.27480 0.16171 0.83666 1.00000
H7 H 0.16171 0.27480 0.33666 1.00000
H8 H 0.72520 0.83829 0.16334 1.00000
H9 H 0.49568 0.73181 0.73710 1.00000
H10 H 0.26819 0.50432 0.76290 1.00000
H11 H 0.50432 0.26819 0.26290 1.00000
H12 H 0.73181 0.49568 0.23710 1.00000
Pt1 Pt 0.90356 0.73138 0.25441 1.00000
Pt2 Pt 0.26862 0.09644 0.24559 1.00000
Pt3 Pt 0.09644 0.26862 0.74559 1.00000
Pt4 Pt 0.73138 0.90356 0.75441 1.00000
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