Sc50In3Rh13
Alexandria ALEXAlex-ID: agm005242283 · 空间群: Fm-3 (#202)
基础信息
化学式
Sc50In3Rh13
Alex-ID
agm005242283
元素数
3
位点数
66
空间群
Fm-3 (#202)
晶系
cubic
体积
1,399.99
ų
晶胞参数 a
12.5568
Å
晶胞参数 b
12.5568
Å
晶胞参数 c
12.5568
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°
组成
元素组成（原子分数）
组成信息
化学式
Sc50In3Rh13
Sc
50.00 · 75.8%
In
3.00 · 4.5%
Rh
13.00 · 19.7%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.5094
eV/atom
校正后总能量
-454.0733
eV
原始总能量
-454.0733
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
42.4994
总磁矩
-0.0001
μB
其他信息
原型 ID
A3B13C50_0_spg202
分解产物
Sc50In3Rh13
计算时间
2023-01-01 22:41:50.125676
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005242283).
文献引用
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
BibTeX
@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...
样式: Ball & Stick
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005242283
data_agm005242283
_cell_length_a 12.55681
_cell_length_b 12.55681
_cell_length_c 12.55681
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 1399.98512
_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 0.78808 0.21192 0.21192 1.00000
Sc2 Sc 0.21192 0.78808 0.78808 1.00000
Sc3 Sc 0.21192 0.78808 0.21192 1.00000
Sc4 Sc 0.78808 0.21192 0.78808 1.00000
Sc5 Sc 0.21192 0.21192 0.78808 1.00000
Sc6 Sc 0.78808 0.78808 0.21192 1.00000
Sc7 Sc 0.32192 0.99313 0.19243 1.00000
Sc8 Sc 0.67808 0.00687 0.80757 1.00000
Sc9 Sc 0.99313 0.32192 0.49252 1.00000
Sc10 Sc 0.19243 0.49252 0.32192 1.00000
Sc11 Sc 0.19243 0.32192 0.99313 1.00000
Sc12 Sc 0.00687 0.67808 0.50748 1.00000
Sc13 Sc 0.80757 0.50748 0.67808 1.00000
Sc14 Sc 0.80757 0.67808 0.00687 1.00000
Sc15 Sc 0.49252 0.19243 0.99313 1.00000
Sc16 Sc 0.49252 0.99313 0.32192 1.00000
Sc17 Sc 0.50748 0.80757 0.00687 1.00000
Sc18 Sc 0.50748 0.00687 0.67808 1.00000
Sc19 Sc 0.32192 0.19243 0.49252 1.00000
Sc20 Sc 0.67808 0.80757 0.50748 1.00000
Sc21 Sc 0.99313 0.49252 0.19243 1.00000
Sc22 Sc 0.00687 0.50748 0.80757 1.00000
Sc23 Sc 0.99313 0.19243 0.32192 1.00000
Sc24 Sc 0.00687 0.80757 0.67808 1.00000
Sc25 Sc 0.49252 0.32192 0.19243 1.00000
Sc26 Sc 0.50748 0.67808 0.80757 1.00000
Sc27 Sc 0.19243 0.99313 0.49252 1.00000
Sc28 Sc 0.80757 0.00687 0.50748 1.00000
Sc29 Sc 0.32192 0.49252 0.99313 1.00000
Sc30 Sc 0.67808 0.50748 0.00687 1.00000
Sc31 Sc 0.44765 0.26059 0.73941 1.00000
Sc32 Sc 0.55235 0.73941 0.26059 1.00000
Sc33 Sc 0.26059 0.44765 0.55235 1.00000
Sc34 Sc 0.73941 0.55235 0.44765 1.00000
Sc35 Sc 0.73941 0.44765 0.26059 1.00000
Sc36 Sc 0.26059 0.55235 0.73941 1.00000
Sc37 Sc 0.55235 0.26059 0.44765 1.00000
Sc38 Sc 0.44765 0.73941 0.55235 1.00000
Sc39 Sc 0.26059 0.73941 0.44765 1.00000
Sc40 Sc 0.73941 0.26059 0.55235 1.00000
Sc41 Sc 0.55235 0.44765 0.73941 1.00000
Sc42 Sc 0.44765 0.55235 0.26059 1.00000
Sc43 Sc 0.09020 0.09020 0.09020 1.00000
Sc44 Sc 0.90980 0.90980 0.90980 1.00000
Sc45 Sc 0.09020 0.09020 0.72941 1.00000
Sc46 Sc 0.09020 0.72941 0.09020 1.00000
Sc47 Sc 0.90980 0.90980 0.27059 1.00000
Sc48 Sc 0.90980 0.27059 0.90980 1.00000
Sc49 Sc 0.72941 0.09020 0.09020 1.00000
Sc50 Sc 0.27059 0.90980 0.90980 1.00000
In1 In 0.25000 0.25000 0.25000 1.00000
In2 In 0.75000 0.75000 0.75000 1.00000
In3 In 0.50000 0.50000 0.50000 1.00000
Rh1 Rh 0.00000 0.00000 0.00000 1.00000
Rh2 Rh 0.37025 0.06287 0.93713 1.00000
Rh3 Rh 0.62975 0.93713 0.06287 1.00000
Rh4 Rh 0.06287 0.37025 0.62975 1.00000
Rh5 Rh 0.93713 0.62975 0.37025 1.00000
Rh6 Rh 0.93713 0.37025 0.06287 1.00000
Rh7 Rh 0.06287 0.62975 0.93713 1.00000
Rh8 Rh 0.62975 0.06287 0.37025 1.00000
Rh9 Rh 0.37025 0.93713 0.62975 1.00000
Rh10 Rh 0.06287 0.93713 0.37025 1.00000
Rh11 Rh 0.93713 0.06287 0.62975 1.00000
Rh12 Rh 0.62975 0.37025 0.93713 1.00000
Rh13 Rh 0.37025 0.62975 0.06287 1.00000
