Sr12Y17

Alexandria ALEX

Alex-ID: agm006216319 · 空间群: I-43m (#217)

Alexandria Database API

基础信息

化学式

Sr12Y17

Alex-ID

agm006216319

元素数

位点数

空间群

I-43m (#217)

晶系

cubic

体积

1,140.13

Å³

晶胞参数 a

11.3988

晶胞参数 b

11.3988

晶胞参数 c

11.3988

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Sr12Y17

17.00 · 58.6%

12.00 · 41.4%

能量与稳定性

凸包上方能量

0.3605

eV/atom

形成能

0.3605

eV/atom

校正后总能量

-119.6903

原始总能量

-119.6903

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

48.7382

总磁矩

11.9365

μB

其他信息

原型 ID

A12B17_2_spg217

分解产物

Y Sr

计算时间

2023-11-29 00:06:51.594826

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: agm006216319).

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 agm006216319
data_agm006216319
_cell_length_a     11.39878
_cell_length_b     11.39878
_cell_length_c     11.39878
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1140.12785
_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
  Y1 Y 0.68450 0.27946 0.68450 1.00000
  Y2 Y 0.40504 0.72054 0.40504 1.00000
  Y3 Y 0.31550 1.00000 0.59496 1.00000
  Y4 Y 0.59496 0.00000 0.31550 1.00000
  Y5 Y 0.31550 0.59496 1.00000 1.00000
  Y6 Y 0.59496 0.31550 0.00000 1.00000
  Y7 Y 0.40504 0.40504 0.72054 1.00000
  Y8 Y 0.68450 0.68450 0.27946 1.00000
  Y9 Y 1.00000 0.59496 0.31550 1.00000
  Y10 Y 1.00000 0.31550 0.59496 1.00000
  Y11 Y 0.27946 0.68450 0.68450 1.00000
  Y12 Y 0.72054 0.40504 0.40504 1.00000
  Y13 Y 0.00000 0.36416 0.00000 1.00000
  Y14 Y 0.63584 0.63584 0.63584 1.00000
  Y15 Y 0.00000 0.00000 0.36416 1.00000
  Y16 Y 0.36416 0.00000 0.00000 1.00000
  Y17 Y 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.19582 0.81579 0.19582 1.00000
  Sr2 Sr 0.38003 0.18421 0.38003 1.00000
  Sr3 Sr 0.80418 1.00000 0.61997 1.00000
  Sr4 Sr 0.61997 1.00000 0.80418 1.00000
  Sr5 Sr 0.80418 0.61997 1.00000 1.00000
  Sr6 Sr 0.61997 0.80418 1.00000 1.00000
  Sr7 Sr 0.38003 0.38003 0.18421 1.00000
  Sr8 Sr 0.19582 0.19582 0.81579 1.00000
  Sr9 Sr 1.00000 0.61997 0.80418 1.00000
  Sr10 Sr 1.00000 0.80418 0.61997 1.00000
  Sr11 Sr 0.81579 0.19582 0.19582 1.00000
  Sr12 Sr 0.18421 0.38003 0.38003 1.00000

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