LiNd(H3Au)2
Alexandria ALEXAlex-ID: agm007463379 · 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_13_spg15
LiH2Au LiAu3 NdH3 H6Au
2024-02-09 11:59:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007463379).
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 agm007463379
data_agm007463379
_cell_length_a 6.23478
_cell_length_b 6.23478
_cell_length_c 5.96001
_cell_angle_alpha 78.40567
_cell_angle_beta 78.40567
_cell_angle_gamma 98.12099
_cell_volume 218.30193
_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
Li1 Li 0.57609 0.42391 0.75000 1.00000
Li2 Li 0.42391 0.57609 0.25000 1.00000
Nd1 Nd 0.17847 0.82153 0.75000 1.00000
Nd2 Nd 0.82153 0.17847 0.25000 1.00000
H1 H 0.54631 0.09286 0.63332 1.00000
H2 H 0.90714 0.45369 0.86668 1.00000
H3 H 0.45369 0.90714 0.36668 1.00000
H4 H 0.09286 0.54631 0.13332 1.00000
H5 H 0.84046 0.82042 0.53296 1.00000
H6 H 0.17958 0.15954 0.96704 1.00000
H7 H 0.15954 0.17958 0.46704 1.00000
H8 H 0.82042 0.84046 0.03296 1.00000
H9 H 0.46500 0.68274 0.89170 1.00000
H10 H 0.31726 0.53500 0.60830 1.00000
H11 H 0.53500 0.31726 0.10830 1.00000
H12 H 0.68274 0.46500 0.39170 1.00000
Au1 Au 0.94238 0.67857 0.32564 1.00000
Au2 Au 0.32143 0.05762 0.17436 1.00000
Au3 Au 0.05762 0.32143 0.67436 1.00000
Au4 Au 0.67857 0.94238 0.82564 1.00000
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