NaNp(H3Au)2
Alexandria ALEXAlex-ID: agm007706672 · 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_420_spg15
NaH6Au NaAu5 NaAu2 NpH3
2024-02-10 16:55:27
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007706672).
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 agm007706672
data_agm007706672
_cell_length_a 6.27884
_cell_length_b 6.28304
_cell_length_c 6.06539
_cell_angle_alpha 101.54444
_cell_angle_beta 101.46603
_cell_angle_gamma 101.07928
_cell_volume 222.95718
_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 0.57029 0.43005 0.24996 1.00000
Na2 Na 0.42971 0.56995 0.75004 1.00000
Np1 Np 0.16315 0.83683 0.25016 1.00000
Np2 Np 0.83685 0.16317 0.74984 1.00000
H1 H 0.91666 0.45234 0.11453 1.00000
H2 H 0.54751 0.08376 0.38537 1.00000
H3 H 0.08334 0.54766 0.88547 1.00000
H4 H 0.45249 0.91624 0.61463 1.00000
H5 H 0.18446 0.14511 0.02821 1.00000
H6 H 0.85476 0.81550 0.47225 1.00000
H7 H 0.81554 0.85489 0.97179 1.00000
H8 H 0.14524 0.18450 0.52775 1.00000
H9 H 0.29346 0.56767 0.37244 1.00000
H10 H 0.43258 0.70652 0.12793 1.00000
H11 H 0.70654 0.43233 0.62756 1.00000
H12 H 0.56742 0.29348 0.87207 1.00000
Au1 Au 0.32665 0.05222 0.82071 1.00000
Au2 Au 0.94753 0.67331 0.67948 1.00000
Au3 Au 0.67335 0.94778 0.17929 1.00000
Au4 Au 0.05247 0.32669 0.32052 1.00000
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