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Sc6Si19Rh30

Alexandria ALEX

Alex-ID: agm009572000 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式
Sc6Si19Rh30
Alex-ID
agm009572000
元素数
3
位点数
55
空间群
P-6 (#174)
晶系
hexagonal
体积
806.61
ų
晶胞参数 a
15.6698
Å
晶胞参数 b
15.6698
Å
晶胞参数 c
3.7932
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
Sc6Si19Rh30
Sc
6.00 · 10.9%
Si
19.00 · 34.5%
Rh
30.00 · 54.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.9608
eV/atom
校正后总能量
-414.4150
eV
原始总能量
-414.4151
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0080
eV
费米能级态密度
22.9384
总磁矩
0.0000
μB

其他信息

原型 ID

A6B19C30_0_spg143

分解产物

Sc6Si19Rh30

计算时间

2024-11-28 07:32:38.439885

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: agm009572000).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm009572000
data_agm009572000
_cell_length_a     15.66976
_cell_length_b     15.66976
_cell_length_c     3.79320
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       806.60578
_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 0.43213 0.36942 0.75128 1.00000
  Sc2 Sc 0.63058 0.06271 0.75128 1.00000
  Sc3 Sc 0.93729 0.56787 0.75128 1.00000
  Sc4 Sc 0.23422 0.96222 0.25128 1.00000
  Sc5 Sc 0.03778 0.27200 0.25128 1.00000
  Sc6 Sc 0.72800 0.76578 0.25128 1.00000
  Si1 Si 0.19736 0.41043 0.75132 1.00000
  Si2 Si 0.58957 0.78693 0.75132 1.00000
  Si3 Si 0.21307 0.80264 0.75132 1.00000
  Si4 Si 0.46938 0.92431 0.25134 1.00000
  Si5 Si 0.07569 0.54506 0.25134 1.00000
  Si6 Si 0.45494 0.53062 0.25134 1.00000
  Si7 Si 0.01467 0.10997 0.75139 1.00000
  Si8 Si 0.89003 0.90470 0.75139 1.00000
  Si9 Si 0.09530 0.98533 0.75139 1.00000
  Si10 Si 0.65123 0.22267 0.25140 1.00000
  Si11 Si 0.77733 0.42856 0.25140 1.00000
  Si12 Si 0.57144 0.34877 0.25140 1.00000
  Si13 Si 0.39380 0.09943 0.75141 1.00000
  Si14 Si 0.90057 0.29437 0.75141 1.00000
  Si15 Si 0.70563 0.60620 0.75141 1.00000
  Si16 Si 0.27215 0.23400 0.25135 1.00000
  Si17 Si 0.76600 0.03816 0.25135 1.00000
  Si18 Si 0.96184 0.72785 0.25135 1.00000
  Si19 Si 0.33333 0.66667 0.74960 1.00000
  Rh1 Rh 0.17638 0.24991 0.75138 1.00000
  Rh2 Rh 0.75009 0.92646 0.75138 1.00000
  Rh3 Rh 0.07354 0.82362 0.75138 1.00000
  Rh4 Rh 0.48772 0.08279 0.25143 1.00000
  Rh5 Rh 0.91721 0.40494 0.25143 1.00000
  Rh6 Rh 0.59506 0.51228 0.25143 1.00000
  Rh7 Rh 0.25774 0.12597 0.75143 1.00000
  Rh8 Rh 0.87403 0.13177 0.75143 1.00000
  Rh9 Rh 0.86823 0.74226 0.75143 1.00000
  Rh10 Rh 0.40855 0.20758 0.25145 1.00000
  Rh11 Rh 0.79241 0.20097 0.25145 1.00000
  Rh12 Rh 0.79903 0.59145 0.25145 1.00000
  Rh13 Rh 0.56608 0.62608 0.75141 1.00000
  Rh14 Rh 0.37392 0.94000 0.75141 1.00000
  Rh15 Rh 0.06000 0.43392 0.75141 1.00000
  Rh16 Rh 0.10213 0.71112 0.25134 1.00000
  Rh17 Rh 0.28888 0.39101 0.25134 1.00000
  Rh18 Rh 0.60899 0.89787 0.25134 1.00000
  Rh19 Rh 0.36486 0.53778 0.75133 1.00000
  Rh20 Rh 0.46221 0.82708 0.75133 1.00000
  Rh21 Rh 0.17292 0.63514 0.75133 1.00000
  Rh22 Rh 0.30657 0.77990 0.25139 1.00000
  Rh23 Rh 0.22010 0.52667 0.25139 1.00000
  Rh24 Rh 0.47333 0.69343 0.25139 1.00000
  Rh25 Rh 0.68258 0.44340 0.75143 1.00000
  Rh26 Rh 0.55660 0.23918 0.75143 1.00000
  Rh27 Rh 0.76082 0.31742 0.75143 1.00000
  Rh28 Rh 0.98469 0.89029 0.25143 1.00000
  Rh29 Rh 0.10971 0.09439 0.25143 1.00000
  Rh30 Rh 0.90561 0.01531 0.25143 1.00000
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