Cs2TeO3

Alexandria ALEX

Alex-ID: agm005698937 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Cs2TeO3

Alex-ID

agm005698937

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

356.03

Å³

晶胞参数 a

6.6422

晶胞参数 b

8.5032

晶胞参数 c

9.9177

α 角

70.36

β 角

133.92

γ 角

118.05

组成

元素组成（原子分数）

组成信息

化学式

Cs2TeO3

4.00 · 33.3%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0293

eV/atom

形成能

-1.8188

eV/atom

校正后总能量

-61.2845

原始总能量

-57.0707

电子结构

间接带隙

3.7014

直接带隙

3.7179

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2832_spg11

分解产物

Cs2TeO3

计算时间

2023-08-24 04:37:16.330741

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: agm005698937).

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 agm005698937
data_agm005698937
_cell_length_a     6.64215
_cell_length_b     8.50324
_cell_length_c     9.91774
_cell_angle_alpha  70.35948
_cell_angle_beta   133.92300
_cell_angle_gamma  118.04938
_cell_volume       356.02930
_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
  Cs1 Cs 0.52206 0.01088 0.23629 1.00000
  Cs2 Cs 0.47793 0.98912 0.76371 1.00000
  Cs3 Cs 0.80652 0.64554 0.74482 1.00000
  Cs4 Cs 0.19348 0.35446 0.25518 1.00000
  Te1 Te 0.83312 0.71791 0.25721 1.00000
  Te2 Te 0.16688 0.28209 0.74279 1.00000
  O1 O 0.85457 0.71243 0.45876 1.00000
  O2 O 0.14542 0.28757 0.54124 1.00000
  O3 O 0.57264 0.30864 0.94420 1.00000
  O4 O 0.97560 0.03744 0.76337 1.00000
  O5 O 0.42736 0.69136 0.05580 1.00000
  O6 O 0.02440 0.96256 0.23663 1.00000

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