NdHg(H3Pt)2
Alexandria ALEXAlex-ID: agm007707844 · 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_430_spg15
Nd(HPt)3 HgH4 NdH4Pt Hg
2024-07-09 19:54:04.699184
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007707844).
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 agm007707844
data_agm007707844
_cell_length_a 6.62701
_cell_length_b 6.62701
_cell_length_c 6.84854
_cell_angle_alpha 60.72711
_cell_angle_beta 60.72711
_cell_angle_gamma 64.00206
_cell_volume 220.87220
_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
Nd1 Nd 0.30036 0.69964 0.25000 1.00000
Nd2 Nd 0.69964 0.30036 0.75000 1.00000
Hg1 Hg 0.84380 0.15620 0.25000 1.00000
Hg2 Hg 0.15620 0.84380 0.75000 1.00000
H1 H 0.49680 0.92034 0.29851 1.00000
H2 H 0.07966 0.50320 0.20149 1.00000
H3 H 0.50320 0.07966 0.70149 1.00000
H4 H 0.92034 0.49680 0.79851 1.00000
H5 H 0.19028 0.29309 0.52484 1.00000
H6 H 0.70691 0.80972 0.97516 1.00000
H7 H 0.80972 0.70691 0.47516 1.00000
H8 H 0.29309 0.19028 0.02484 1.00000
H9 H 0.50604 0.33199 0.15281 1.00000
H10 H 0.66801 0.49396 0.34719 1.00000
H11 H 0.49396 0.66801 0.84719 1.00000
H12 H 0.33199 0.50604 0.65281 1.00000
Pt1 Pt 0.20336 0.27297 0.78166 1.00000
Pt2 Pt 0.72703 0.79664 0.71834 1.00000
Pt3 Pt 0.79664 0.72703 0.21834 1.00000
Pt4 Pt 0.27297 0.20336 0.28166 1.00000
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