ThSi2W

Alexandria ALEX

Alex-ID: agm005759710 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

ThSi2W

Alex-ID

agm005759710

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

306.08

Å³

晶胞参数 a

3.9136

晶胞参数 b

7.6134

晶胞参数 c

10.2727

α 角

90.00

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

ThSi2W

4.00 · 25.0%

8.00 · 50.0%

4.00 · 25.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.4925

eV/atom

校正后总能量

-132.7664

原始总能量

-132.7664

电子结构

间接带隙

0.0000

直接带隙

0.0099

费米能级态密度

9.0931

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2_469_spg62

分解产物

ThSi2W

计算时间

2023-07-13 12:16:38.195396

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: agm005759710).

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 agm005759710
data_agm005759710
_cell_length_a     3.91361
_cell_length_b     7.61338
_cell_length_c     10.27270
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       306.08377
_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
  Th1 Th 0.75000 0.86308 0.13305 1.00000
  Th2 Th 0.25000 0.13692 0.86695 1.00000
  Th3 Th 0.75000 0.36308 0.36695 1.00000
  Th4 Th 0.25000 0.63692 0.63305 1.00000
  Si1 Si 0.75000 0.83615 0.81066 1.00000
  Si2 Si 0.25000 0.16385 0.18934 1.00000
  Si3 Si 0.75000 0.33615 0.68934 1.00000
  Si4 Si 0.25000 0.66385 0.31066 1.00000
  Si5 Si 0.75000 0.77011 0.42981 1.00000
  Si6 Si 0.25000 0.72989 0.92981 1.00000
  Si7 Si 0.75000 0.27011 0.07019 1.00000
  Si8 Si 0.25000 0.22989 0.57019 1.00000
  W1 W 0.25000 0.49018 0.10012 1.00000
  W2 W 0.25000 0.99018 0.39988 1.00000
  W3 W 0.75000 0.50982 0.89988 1.00000
  W4 W 0.75000 0.00982 0.60012 1.00000

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