Sc6Al16Os7

Alexandria ALEX

Alex-ID: agm003238569 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

Sc6Al16Os7

Alex-ID

agm003238569

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

475.28

Å³

晶胞参数 a

8.7597

晶胞参数 b

8.7597

晶胞参数 c

8.7597

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

Sc6Al16Os7

16.00 · 55.2%

7.00 · 24.1%

6.00 · 20.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.6056

eV/atom

校正后总能量

-194.0879

原始总能量

-194.0879

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

10.5038

总磁矩

0.0000

μB

其他信息

原型 ID

A6B7C16_0_spg225

分解产物

Sc6Al16Os7

计算时间

2021-12-14 22:40:45.113883

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: agm003238569).

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 agm003238569
data_agm003238569
_cell_length_a     8.75967
_cell_length_b     8.75967
_cell_length_c     8.75967
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       475.27934
_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
  Al1 Al 0.12093 0.63722 0.12093 1.00000
  Al2 Al 0.12093 0.12093 0.12093 1.00000
  Al3 Al 0.12093 0.12093 0.63722 1.00000
  Al4 Al 0.63722 0.12093 0.12093 1.00000
  Al5 Al 0.87907 0.87907 0.87907 1.00000
  Al6 Al 0.87907 0.36278 0.87907 1.00000
  Al7 Al 0.87907 0.87907 0.36278 1.00000
  Al8 Al 0.36278 0.87907 0.87907 1.00000
  Al9 Al 0.33739 0.98782 0.33739 1.00000
  Al10 Al 0.33739 0.33739 0.33739 1.00000
  Al11 Al 0.33739 0.33739 0.98782 1.00000
  Al12 Al 0.98782 0.33739 0.33739 1.00000
  Al13 Al 0.66261 0.66261 0.66261 1.00000
  Al14 Al 0.66261 0.01218 0.66261 1.00000
  Al15 Al 0.66261 0.66261 0.01218 1.00000
  Al16 Al 0.01218 0.66261 0.66261 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.00000 1.00000
  Os3 Os 0.00000 0.00000 0.50000 1.00000
  Os4 Os 0.00000 0.50000 0.50000 1.00000
  Os5 Os 0.50000 0.00000 0.00000 1.00000
  Os6 Os 0.00000 0.50000 0.00000 1.00000
  Os7 Os 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.71339 0.71339 0.28661 1.00000
  Sc2 Sc 0.28661 0.28661 0.71339 1.00000
  Sc3 Sc 0.28661 0.71339 0.71339 1.00000
  Sc4 Sc 0.71339 0.28661 0.28661 1.00000
  Sc5 Sc 0.28661 0.71339 0.28661 1.00000
  Sc6 Sc 0.71339 0.28661 0.71339 1.00000

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