Te2SO7

Alexandria ALEX

Alex-ID: agm005222641 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式

Te2SO7

Alex-ID

agm005222641

元素数

位点数

空间群

Pmn2_1 (#31)

晶系

orthorhombic

体积

308.20

Å³

晶胞参数 a

4.7783

晶胞参数 b

7.1319

晶胞参数 c

9.0437

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

Te2SO7

4.00 · 20.0%

2.00 · 10.0%

14.00 · 70.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.7088

eV/atom

校正后总能量

-124.4134

原始总能量

-113.2544

电子结构

间接带隙

3.3908

直接带隙

3.3908

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C7_501_spg31

分解产物

Te2SO7

计算时间

2023-05-08 13:24:58.686903

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: agm005222641).

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 agm005222641
data_agm005222641
_cell_length_a     4.77834
_cell_length_b     7.13186
_cell_length_c     9.04371
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       308.19597
_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
  Te1 Te 0.75191 0.32303 0.30214 1.00000
  Te2 Te 0.25191 0.67697 0.19786 1.00000
  Te3 Te 0.25191 0.67697 0.80214 1.00000
  Te4 Te 0.75191 0.32303 0.69786 1.00000
  S1 S 0.17464 0.02908 0.50000 1.00000
  S2 S 0.67464 0.97092 0.00000 1.00000
  O1 O 0.27186 0.83389 0.50000 1.00000
  O2 O 0.77186 0.16611 0.00000 1.00000
  O3 O 0.11063 0.41153 0.23645 1.00000
  O4 O 0.61063 0.58847 0.26355 1.00000
  O5 O 0.61063 0.58847 0.73645 1.00000
  O6 O 0.11063 0.41153 0.76355 1.00000
  O7 O 0.99749 0.05985 0.63649 1.00000
  O8 O 0.49749 0.94015 0.86351 1.00000
  O9 O 0.49749 0.94015 0.13649 1.00000
  O10 O 0.99749 0.05985 0.36351 1.00000
  O11 O 0.90697 0.83180 0.00000 1.00000
  O12 O 0.40697 0.16820 0.50000 1.00000
  O13 O 0.33776 0.58411 0.00000 1.00000
  O14 O 0.83776 0.41589 0.50000 1.00000

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