Y9ThSi8

Alexandria ALEX

Alex-ID: agm008316615 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

Y9ThSi8

Alex-ID

agm008316615

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

844.02

Å³

晶胞参数 a

7.4547

晶胞参数 b

7.7281

晶胞参数 c

14.6507

α 角

89.65

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Y9ThSi8

18.00 · 50.0%

2.00 · 5.6%

16.00 · 44.4%

能量与稳定性

凸包上方能量

0.0181

eV/atom

形成能

-0.7686

eV/atom

校正后总能量

-245.6166

原始总能量

-245.6166

电子结构

间接带隙

0.0000

直接带隙

0.0002

费米能级态密度

35.0941

总磁矩

0.0024

μB

其他信息

原型 ID

AB8C9_3_spg4

分解产物

Th3Si2 Y5Si3 YSi

计算时间

2025-02-28 20:48:41

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: agm008316615).

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 agm008316615
data_agm008316615
_cell_length_a     7.45473
_cell_length_b     7.72809
_cell_length_c     14.65066
_cell_angle_alpha  89.64652
_cell_angle_beta   90.00362
_cell_angle_gamma  89.99768
_cell_volume       844.02089
_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 0.81875 0.57180 0.87363 1.00000
  Y2 Y 0.31882 0.42828 0.12640 1.00000
  Y3 Y 0.18085 0.93150 0.37290 1.00000
  Y4 Y 0.68088 0.06844 0.62708 1.00000
  Y5 Y 0.18094 0.92885 0.62814 1.00000
  Y6 Y 0.68083 0.07109 0.37189 1.00000
  Y7 Y 0.81941 0.56980 0.12757 1.00000
  Y8 Y 0.31942 0.43020 0.87240 1.00000
  Y9 Y 0.64942 0.23730 0.99899 1.00000
  Y10 Y 0.14941 0.76275 0.00105 1.00000
  Y11 Y 0.34968 0.26137 0.49978 1.00000
  Y12 Y 0.84975 0.73858 0.50018 1.00000
  Y13 Y 0.47231 0.93391 0.84875 1.00000
  Y14 Y 0.97231 0.06619 0.15125 1.00000
  Y15 Y 0.47324 0.93123 0.15189 1.00000
  Y16 Y 0.97315 0.06877 0.84820 1.00000
  Y17 Y 0.52775 0.56572 0.65081 1.00000
  Y18 Y 0.02761 0.43417 0.34910 1.00000
  Th1 Th 0.52452 0.57054 0.34601 1.00000
  Th2 Th 0.02454 0.42939 0.65401 1.00000
  Si1 Si 0.52261 0.64628 0.99897 1.00000
  Si2 Si 0.02267 0.35376 0.00103 1.00000
  Si3 Si 0.47633 0.85455 0.49980 1.00000
  Si4 Si 0.97632 0.14533 0.50020 1.00000
  Si5 Si 0.65246 0.28026 0.78863 1.00000
  Si6 Si 0.15234 0.71983 0.21132 1.00000
  Si7 Si 0.35267 0.22119 0.28961 1.00000
  Si8 Si 0.85274 0.77880 0.71039 1.00000
  Si9 Si 0.35629 0.22075 0.71037 1.00000
  Si10 Si 0.85613 0.77929 0.28957 1.00000
  Si11 Si 0.64506 0.27518 0.20803 1.00000
  Si12 Si 0.14493 0.72488 0.79204 1.00000
  Si13 Si 0.76579 0.87614 0.00031 1.00000
  Si14 Si 0.26585 0.12393 0.99973 1.00000
  Si15 Si 0.23209 0.62286 0.50135 1.00000
  Si16 Si 0.73214 0.37708 0.49863 1.00000

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