NaH3Au
Alexandria ALEXAlex-ID: agm007408261 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_10256_spg12
NaH6Au NaH2Au
2024-02-08 06:01:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007408261).
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 agm007408261
data_agm007408261
_cell_length_a 3.75395
_cell_length_b 6.63903
_cell_length_c 10.58392
_cell_angle_alpha 67.45277
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 243.61631
_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 0.75002 0.75046 0.12548 1.00000
Na2 Na 0.24998 0.24954 0.87452 1.00000
Na3 Na 0.25002 0.24954 0.37452 1.00000
Na4 Na 0.74998 0.75046 0.62548 1.00000
H1 H 0.25002 0.25056 0.12443 1.00000
H2 H 0.74998 0.74944 0.87557 1.00000
H3 H 0.75002 0.74944 0.37557 1.00000
H4 H 0.24998 0.25056 0.62443 1.00000
H5 H 0.74999 0.13136 0.01238 1.00000
H6 H 0.25001 0.86864 0.98762 1.00000
H7 H 0.24999 0.86864 0.48762 1.00000
H8 H 0.75001 0.13136 0.51238 1.00000
H9 H 0.24996 0.63053 0.76334 1.00000
H10 H 0.75004 0.36947 0.23666 1.00000
H11 H 0.74996 0.36947 0.73666 1.00000
H12 H 0.25004 0.63053 0.26334 1.00000
Au1 Au 0.24998 0.74939 0.87558 1.00000
Au2 Au 0.75002 0.25061 0.12442 1.00000
Au3 Au 0.74998 0.25061 0.62442 1.00000
Au4 Au 0.25002 0.74939 0.37558 1.00000
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