Th6FeTe3S2

Alexandria ALEX

Alex-ID: agm034692982 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Th6FeTe3S2

Alex-ID

agm034692982

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

332.15

Å³

晶胞参数 a

9.8272

晶胞参数 b

9.8272

晶胞参数 c

8.9541

α 角

72.47

β 角

107.53

γ 角

156.19

组成

元素组成（原子分数）

组成信息

化学式

Th6FeTe3S2

6.00 · 50.0%

1.00 · 8.3%

3.00 · 25.0%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0146

eV/atom

形成能

-1.2911

eV/atom

校正后总能量

-86.1707

原始总能量

-84.8437

电子结构

间接带隙

0.0000

直接带隙

0.0397

费米能级态密度

7.9747

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Th6FeTe3S2

计算时间

2025-03-02 04:19:13

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: agm034692982).

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

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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 agm034692982
data_agm034692982
_cell_length_a     9.82718
_cell_length_b     9.82718
_cell_length_c     8.95411
_cell_angle_alpha  72.47100
_cell_angle_beta   107.52900
_cell_angle_gamma  156.18957
_cell_volume       332.15182
_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 0.34428 0.65572 0.39303 1.00000
  Th2 Th 0.67682 0.32318 0.06408 1.00000
  Th3 Th 0.65572 0.34428 0.60697 1.00000
  Th4 Th 0.00546 0.99454 0.70565 1.00000
  Th5 Th 0.99454 0.00546 0.29435 1.00000
  Th6 Th 0.32318 0.67682 0.93592 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.83173 0.16827 0.66492 1.00000
  Te3 Te 0.16827 0.83173 0.33508 1.00000
  S1 S 0.83445 0.16555 0.16282 1.00000
  S2 S 0.16555 0.83445 0.83718 1.00000

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