Sc6P19Ru30
Alexandria ALEXAlex-ID: agm009590508 · 空间群: P-3 (#147)
基础信息
化学式
Sc6P19Ru30
Alex-ID
agm009590508
元素数
3
位点数
55
空间群
P-3 (#147)
晶系
trigonal
体积
781.50
ų
晶胞参数 a
15.3805
Å
晶胞参数 b
15.3805
Å
晶胞参数 c
3.8147
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
组成
元素组成（原子分数）
组成信息
化学式
Sc6P19Ru30
Sc
6.00 · 10.9%
P
19.00 · 34.5%
Ru
30.00 · 54.5%
能量与稳定性
凸包上方能量
0.0185
eV/atom
形成能
-0.7356
eV/atom
校正后总能量
-459.5089
eV
原始总能量
-459.5089
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
31.5789
总磁矩
0.0000
μB
其他信息
原型 ID
A6B19C30_0_spg143
分解产物
Sc5P12Ru19 Sc(P2Ru3)2 Sc2P7Ru12
计算时间
2024-09-25 02:53:40.264209
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: agm009590508).
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
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm009590508
data_agm009590508
_cell_length_a 15.38049
_cell_length_b 15.38049
_cell_length_c 3.81469
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 781.50221
_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 0.10041 0.70884 0.75238 1.00000
Sc2 Sc 0.60842 0.89959 0.75238 1.00000
Sc3 Sc 0.29116 0.39158 0.75238 1.00000
Sc4 Sc 0.89959 0.29116 0.24762 1.00000
Sc5 Sc 0.39158 0.10041 0.24762 1.00000
Sc6 Sc 0.70884 0.60842 0.24762 1.00000
P1 P 0.37255 0.93766 0.74956 1.00000
P2 P 0.56511 0.62745 0.74956 1.00000
P3 P 0.06234 0.43489 0.74956 1.00000
P4 P 0.62745 0.06234 0.25044 1.00000
P5 P 0.43489 0.37255 0.25044 1.00000
P6 P 0.93766 0.56511 0.25044 1.00000
P7 P 0.76883 0.31714 0.75030 1.00000
P8 P 0.54830 0.23117 0.75030 1.00000
P9 P 0.68286 0.45170 0.75030 1.00000
P10 P 0.23117 0.68286 0.24970 1.00000
P11 P 0.45170 0.76883 0.24970 1.00000
P12 P 0.31714 0.54830 0.24970 1.00000
P13 P 0.25751 0.12228 0.74854 1.00000
P14 P 0.86477 0.74249 0.74854 1.00000
P15 P 0.87772 0.13523 0.74854 1.00000
P16 P 0.74249 0.87772 0.25146 1.00000
P17 P 0.13523 0.25751 0.25146 1.00000
P18 P 0.12228 0.86477 0.25146 1.00000
P19 P 0.00000 0.00000 0.00000 1.00000
Ru1 Ru 0.23573 0.96027 0.74772 1.00000
Ru2 Ru 0.72454 0.76427 0.74772 1.00000
Ru3 Ru 0.03973 0.27546 0.74772 1.00000
Ru4 Ru 0.76427 0.03973 0.25228 1.00000
Ru5 Ru 0.27546 0.23573 0.25228 1.00000
Ru6 Ru 0.96027 0.72454 0.25228 1.00000
Ru7 Ru 0.22451 0.57442 0.74972 1.00000
Ru8 Ru 0.34991 0.77549 0.74972 1.00000
Ru9 Ru 0.42558 0.65009 0.74972 1.00000
Ru10 Ru 0.77549 0.42558 0.25028 1.00000
Ru11 Ru 0.65009 0.22451 0.25028 1.00000
Ru12 Ru 0.57442 0.34991 0.25028 1.00000
Ru13 Ru 0.92549 0.45893 0.75021 1.00000
Ru14 Ru 0.53345 0.07451 0.75021 1.00000
Ru15 Ru 0.54107 0.46655 0.75021 1.00000
Ru16 Ru 0.07451 0.54107 0.24979 1.00000
Ru17 Ru 0.46655 0.92549 0.24979 1.00000
Ru18 Ru 0.45893 0.53345 0.24979 1.00000
Ru19 Ru 0.03076 0.87866 0.75406 1.00000
Ru20 Ru 0.84790 0.96924 0.75406 1.00000
Ru21 Ru 0.12134 0.15210 0.75406 1.00000
Ru22 Ru 0.96924 0.12134 0.24594 1.00000
Ru23 Ru 0.15210 0.03076 0.24594 1.00000
Ru24 Ru 0.87866 0.84790 0.24594 1.00000
Ru25 Ru 0.41640 0.26190 0.75048 1.00000
Ru26 Ru 0.84550 0.58360 0.75048 1.00000
Ru27 Ru 0.73810 0.15450 0.75048 1.00000
Ru28 Ru 0.58360 0.73810 0.24952 1.00000
Ru29 Ru 0.15450 0.41640 0.24952 1.00000
Ru30 Ru 0.26190 0.84550 0.24952 1.00000
