Th3GeS2

Alexandria ALEX

Alex-ID: agm017144535 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Th3GeS2

Alex-ID

agm017144535

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

300.90

Å³

晶胞参数 a

7.1981

晶胞参数 b

7.1981

晶胞参数 c

7.1210

α 角

80.29

β 角

99.71

γ 角

60.03

组成

元素组成（原子分数）

组成信息

化学式

Th3GeS2

6.00 · 50.0%

2.00 · 16.7%

4.00 · 33.3%

能量与稳定性

凸包上方能量

0.0020

eV/atom

形成能

-1.7225

eV/atom

校正后总能量

-90.9486

原始总能量

-88.2948

电子结构

间接带隙

0.0000

直接带隙

0.0049

费米能级态密度

7.9095

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_4853_spg12

分解产物

Th3GeS2

计算时间

2025-03-09 07:41:06

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: agm017144535).

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 agm017144535
data_agm017144535
_cell_length_a     7.19806
_cell_length_b     7.19806
_cell_length_c     7.12102
_cell_angle_alpha  80.28823
_cell_angle_beta   99.71177
_cell_angle_gamma  60.03051
_cell_volume       300.89968
_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 0.75829 0.24171 0.25764 1.00000
  Th2 Th 0.24171 0.75829 0.74236 1.00000
  Th3 Th 0.08427 0.58689 0.25458 1.00000
  Th4 Th 0.41311 0.91573 0.25458 1.00000
  Th5 Th 0.58689 0.08427 0.74542 1.00000
  Th6 Th 0.91573 0.41311 0.74542 1.00000
  Ge1 Ge 0.66546 0.66546 0.00000 1.00000
  Ge2 Ge 0.33454 0.33454 0.00000 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
  S3 S 0.82770 0.82770 0.50000 1.00000
  S4 S 0.17230 0.17230 0.50000 1.00000

获取直接链接