YSi2Pt7

Alexandria ALEX

Alex-ID: agm005868942 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

YSi2Pt7

Alex-ID

agm005868942

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

165.30

Å³

晶胞参数 a

4.0424

晶胞参数 b

4.0424

晶胞参数 c

10.5119

α 角

101.09

β 角

101.09

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

YSi2Pt7

1.00 · 10.0%

2.00 · 20.0%

7.00 · 70.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.8354

eV/atom

校正后总能量

-68.2792

原始总能量

-68.2792

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.6036

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C7_40_spg139

分解产物

YSi2Pt7

计算时间

2023-07-26 17:32:53.721467

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: agm005868942).

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 agm005868942
data_agm005868942
_cell_length_a     4.04243
_cell_length_b     4.04243
_cell_length_c     10.51192
_cell_angle_alpha  101.08577
_cell_angle_beta   101.08577
_cell_angle_gamma  90.00000
_cell_volume       165.30498
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.67652 0.67652 0.35304 1.00000
  Si2 Si 0.32348 0.32348 0.64696 1.00000
  Pt1 Pt 0.10748 0.60748 0.21496 1.00000
  Pt2 Pt 0.39252 0.89252 0.78504 1.00000
  Pt3 Pt 0.60748 0.10748 0.21496 1.00000
  Pt4 Pt 0.50000 0.50000 0.00000 1.00000
  Pt5 Pt 0.75000 0.25000 0.50000 1.00000
  Pt6 Pt 0.89252 0.39252 0.78504 1.00000
  Pt7 Pt 0.25000 0.75000 0.50000 1.00000

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