LaSc(H3Au)2
Alexandria ALEXAlex-ID: agm007722367 · 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_120_spg15
La14Au51 ScH3 LaH3 H6Au
2024-02-09 06:42:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007722367).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm007722367
data_agm007722367
_cell_length_a 6.24838
_cell_length_b 6.24838
_cell_length_c 6.08343
_cell_angle_alpha 77.94532
_cell_angle_beta 77.94532
_cell_angle_gamma 97.14772
_cell_volume 223.61796
_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
La1 La 0.17604 0.82396 0.25000 1.00000
La2 La 0.82396 0.17604 0.75000 1.00000
Sc1 Sc 0.58030 0.41970 0.25000 1.00000
Sc2 Sc 0.41970 0.58030 0.75000 1.00000
H1 H 0.54608 0.09588 0.13732 1.00000
H2 H 0.90412 0.45392 0.36268 1.00000
H3 H 0.45392 0.90412 0.86268 1.00000
H4 H 0.09588 0.54608 0.63732 1.00000
H5 H 0.81431 0.78733 0.06671 1.00000
H6 H 0.21267 0.18569 0.43329 1.00000
H7 H 0.18569 0.21267 0.93329 1.00000
H8 H 0.78733 0.81431 0.56671 1.00000
H9 H 0.42838 0.63057 0.40952 1.00000
H10 H 0.36943 0.57162 0.09048 1.00000
H11 H 0.57162 0.36943 0.59048 1.00000
H12 H 0.63057 0.42838 0.90952 1.00000
Au1 Au 0.95027 0.68389 0.83682 1.00000
Au2 Au 0.31611 0.04973 0.66318 1.00000
Au3 Au 0.04973 0.31611 0.16318 1.00000
Au4 Au 0.68389 0.95027 0.33682 1.00000
获取直接链接