Ni3(H2Pt)2
Alexandria ALEXAlex-ID: agm007267601 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_502_spg15
NiH H3Pt NiPt
2024-03-15 19:04:45.217289
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007267601).
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 agm007267601
data_agm007267601
_cell_length_a 4.84816
_cell_length_b 5.53373
_cell_length_c 6.20094
_cell_angle_alpha 102.97379
_cell_angle_beta 98.38902
_cell_angle_gamma 104.20278
_cell_volume 153.56163
_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 0.88814 0.05328 0.80484 1.00000
Ni2 Ni 0.51220 0.24189 0.99885 1.00000
Ni3 Ni 0.11186 0.94672 0.19516 1.00000
Ni4 Ni 0.48780 0.75811 0.00115 1.00000
Ni5 Ni 0.30213 0.36234 0.62278 1.00000
Ni6 Ni 0.69787 0.63766 0.37722 1.00000
H1 H 0.24526 0.12948 0.76506 1.00000
H2 H 0.22352 0.46955 0.91029 1.00000
H3 H 0.75474 0.87052 0.23494 1.00000
H4 H 0.77648 0.53045 0.08971 1.00000
H5 H 0.94336 0.78060 0.62744 1.00000
H6 H 0.45527 0.31673 0.26525 1.00000
H7 H 0.05664 0.21940 0.37256 1.00000
H8 H 0.54473 0.68327 0.73475 1.00000
Pt1 Pt 0.31480 0.85218 0.59335 1.00000
Pt2 Pt 0.11782 0.44481 0.19594 1.00000
Pt3 Pt 0.68520 0.14782 0.40665 1.00000
Pt4 Pt 0.88218 0.55519 0.80406 1.00000
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