Th4Si2SbTe

Alexandria ALEX

Alex-ID: agm039701853 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

Th4Si2SbTe

Alex-ID

agm039701853

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

238.51

Å³

晶胞参数 a

7.4982

晶胞参数 b

4.3343

晶胞参数 c

7.7532

α 角

90.00

β 角

108.81

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Th4Si2SbTe

4.00 · 50.0%

2.00 · 25.0%

1.00 · 12.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.8993

eV/atom

校正后总能量

-54.9942

原始总能量

-54.9942

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.4113

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4_47_spg10

分解产物

Th4Si2SbTe

计算时间

2024-12-06 05:59:42

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: agm039701853).

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 agm039701853
data_agm039701853
_cell_length_a     7.49819
_cell_length_b     4.33435
_cell_length_c     7.75317
_cell_angle_alpha  90.00000
_cell_angle_beta   108.81335
_cell_angle_gamma  90.00000
_cell_volume       238.51406
_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 0.74294 0.00000 0.21970 1.00000
  Th2 Th 0.25706 0.00000 0.78030 1.00000
  Th3 Th 0.23518 0.50000 0.21588 1.00000
  Th4 Th 0.76482 0.50000 0.78412 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000

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