NiH4Pt
Alexandria ALEXAlex-ID: agm005849335 · 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
ABC4_1449_spg15
NiH H3Pt
2023-07-10 18:47:46.728526
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005849335).
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 agm005849335
data_agm005849335
_cell_length_a 5.02445
_cell_length_b 5.02839
_cell_length_c 5.97787
_cell_angle_alpha 102.14710
_cell_angle_beta 102.11819
_cell_angle_gamma 120.00529
_cell_volume 118.67079
_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
Ni1 Ni 0.75004 0.00004 0.00009 1.00000
Ni2 Ni 0.24996 0.99996 0.99991 1.00000
H1 H 0.27235 0.11638 0.75781 1.00000
H2 H 0.27884 0.88444 0.24291 1.00000
H3 H 0.01454 0.35857 0.24219 1.00000
H4 H 0.53592 0.64153 0.75709 1.00000
H5 H 0.72765 0.88362 0.24219 1.00000
H6 H 0.98546 0.64143 0.75781 1.00000
H7 H 0.72116 0.11556 0.75709 1.00000
H8 H 0.46408 0.35847 0.24291 1.00000
Pt1 Pt 0.32189 0.57189 0.14377 1.00000
Pt2 Pt 0.67811 0.42811 0.85623 1.00000
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