Sc8(AlSn3)3

Alexandria ALEX

Alex-ID: agm008201225 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Sc8(AlSn3)3

Alex-ID

agm008201225

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

463.36

Å³

晶胞参数 a

5.8330

晶胞参数 b

5.8330

晶胞参数 c

20.8714

α 角

78.85

β 角

78.85

γ 角

41.83

组成

元素组成（原子分数）

组成信息

化学式

Sc8(AlSn3)3

8.00 · 40.0%

3.00 · 15.0%

9.00 · 45.0%

能量与稳定性

凸包上方能量

0.1209

eV/atom

形成能

-0.4237

eV/atom

校正后总能量

-106.3894

原始总能量

-106.3894

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.0305

总磁矩

0.0000

μB

其他信息

原型 ID

A3B8C9_3_spg12

分解产物

Sc6Sn5 ScAl3 ScSn2

计算时间

2024-03-03 01:37:46.721124

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: agm008201225).

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 agm008201225
data_agm008201225
_cell_length_a     5.83304
_cell_length_b     5.83304
_cell_length_c     20.87145
_cell_angle_alpha  78.85017
_cell_angle_beta   78.85017
_cell_angle_gamma  41.83186
_cell_volume       463.36394
_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 0.11829 0.11829 0.33162 1.00000
  Sc2 Sc 0.60762 0.60762 0.08126 1.00000
  Sc3 Sc 0.14934 0.14934 0.82408 1.00000
  Sc4 Sc 0.62888 0.62888 0.57900 1.00000
  Sc5 Sc 0.37112 0.37112 0.42100 1.00000
  Sc6 Sc 0.85066 0.85066 0.17592 1.00000
  Sc7 Sc 0.39238 0.39238 0.91874 1.00000
  Sc8 Sc 0.88171 0.88171 0.66838 1.00000
  Al1 Al 0.51371 0.51371 0.74473 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.48629 0.48629 0.25527 1.00000
  Sn1 Sn 0.84029 0.84029 0.31910 1.00000
  Sn2 Sn 0.32494 0.32494 0.07212 1.00000
  Sn3 Sn 0.87354 0.87354 0.81238 1.00000
  Sn4 Sn 0.35376 0.35376 0.56490 1.00000
  Sn5 Sn 0.64624 0.64624 0.43510 1.00000
  Sn6 Sn 0.12646 0.12646 0.18762 1.00000
  Sn7 Sn 0.67506 0.67506 0.92788 1.00000
  Sn8 Sn 0.15971 0.15971 0.68090 1.00000
  Sn9 Sn 0.00000 0.00000 0.00000 1.00000

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