ScH6PtRh
Alexandria ALEXAlex-ID: agm007016934 · 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
ABCD6_121_spg74
ScH6Rh H10Pt H8Rh3 ScPt3
2025-05-27 20:34:57
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007016934).
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 agm007016934
data_agm007016934
_cell_length_a 5.82175
_cell_length_b 5.82175
_cell_length_c 5.85148
_cell_angle_alpha 61.86378
_cell_angle_beta 118.13622
_cell_angle_gamma 119.33385
_cell_volume 144.80695
_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 0.60579 0.39421 0.35897 1.00000
Sc2 Sc 0.39421 0.60579 0.64103 1.00000
H1 H 0.59589 0.40411 0.67888 1.00000
H2 H 0.11361 0.88639 0.35042 1.00000
H3 H 0.02390 0.35401 0.34955 1.00000
H4 H 0.64249 0.80200 0.99812 1.00000
H5 H 0.19800 0.35751 0.99812 1.00000
H6 H 0.64599 0.97610 0.34955 1.00000
H7 H 0.40411 0.59589 0.32112 1.00000
H8 H 0.88639 0.11361 0.64958 1.00000
H9 H 0.97610 0.64599 0.65045 1.00000
H10 H 0.35751 0.19800 0.00188 1.00000
H11 H 0.80200 0.64249 0.00188 1.00000
H12 H 0.35401 0.02390 0.65045 1.00000
Pt1 Pt 0.50000 0.00000 0.00000 1.00000
Pt2 Pt 0.00000 0.50000 0.00000 1.00000
Rh1 Rh 0.00000 0.00000 0.00000 1.00000
Rh2 Rh 0.00000 0.00000 0.50000 1.00000
获取直接链接