ScIn(H3Au)2
Alexandria ALEXAlex-ID: agm007720144 · 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_711_spg15
InAu ScH3 ScAu4 H6Au
2024-08-14 05:57:28.502848
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007720144).
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 agm007720144
data_agm007720144
_cell_length_a 6.92205
_cell_length_b 6.92205
_cell_length_c 6.20900
_cell_angle_alpha 62.16765
_cell_angle_beta 62.16765
_cell_angle_gamma 79.62623
_cell_volume 232.37840
_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
Sc1 Sc 0.61471 0.38529 0.25000 1.00000
Sc2 Sc 0.38529 0.61471 0.75000 1.00000
In1 In 0.98733 0.01267 0.25000 1.00000
In2 In 0.01267 0.98733 0.75000 1.00000
H1 H 0.65877 0.59910 0.40131 1.00000
H2 H 0.40090 0.34123 0.09869 1.00000
H3 H 0.34123 0.40090 0.59869 1.00000
H4 H 0.59910 0.65877 0.90131 1.00000
H5 H 0.59554 0.21298 0.66075 1.00000
H6 H 0.78702 0.40446 0.83925 1.00000
H7 H 0.40446 0.78702 0.33925 1.00000
H8 H 0.21298 0.59554 0.16075 1.00000
H9 H 0.90884 0.35383 0.24224 1.00000
H10 H 0.64617 0.09116 0.25776 1.00000
H11 H 0.09116 0.64617 0.75776 1.00000
H12 H 0.35383 0.90884 0.74224 1.00000
Au1 Au 0.60146 0.93954 0.77311 1.00000
Au2 Au 0.06046 0.39854 0.72689 1.00000
Au3 Au 0.39854 0.06046 0.22689 1.00000
Au4 Au 0.93954 0.60146 0.27311 1.00000
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