CsFe(TeO3)2

Alexandria ALEX

Alex-ID: agm004975868 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

CsFe(TeO3)2

Alex-ID

agm004975868

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

436.21

Å³

晶胞参数 a

8.0636

晶胞参数 b

7.9875

晶胞参数 c

7.9875

α 角

104.44

β 角

72.78

γ 角

72.78

组成

元素组成（原子分数）

组成信息

化学式

CsFe(TeO3)2

2.00 · 10.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0306

eV/atom

形成能

-1.6884

eV/atom

校正后总能量

-124.4713

原始总能量

-110.5778

电子结构

间接带隙

2.1505

直接带隙

2.2295

费米能级态密度

0.0000

总磁矩

9.9911

μB

其他信息

原型 ID

ABC2D6_531_spg15

分解产物

Fe2O3 Cs2Te4O9

计算时间

2022-07-30 01:06:16.008126

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: agm004975868).

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 agm004975868
data_agm004975868
_cell_length_a     8.06355
_cell_length_b     7.98755
_cell_length_c     7.98755
_cell_angle_alpha  104.43865
_cell_angle_beta   72.78317
_cell_angle_gamma  72.78317
_cell_volume       436.20780
_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 0.25000 0.89474 0.10526 1.00000
  Cs2 Cs 0.75000 0.10526 0.89474 1.00000
  Fe1 Fe 0.25000 0.21262 0.78738 1.00000
  Fe2 Fe 0.75000 0.78738 0.21262 1.00000
  Te1 Te 0.35198 0.72952 0.54383 1.00000
  Te2 Te 0.14802 0.45617 0.27048 1.00000
  Te3 Te 0.64802 0.27048 0.45617 1.00000
  Te4 Te 0.85198 0.54383 0.72952 1.00000
  O1 O 0.21963 0.97966 0.74315 1.00000
  O2 O 0.28037 0.25685 0.02034 1.00000
  O3 O 0.78037 0.02034 0.25685 1.00000
  O4 O 0.71963 0.74315 0.97966 1.00000
  O5 O 0.52674 0.79467 0.38041 1.00000
  O6 O 0.97326 0.61959 0.20533 1.00000
  O7 O 0.47326 0.20533 0.61959 1.00000
  O8 O 0.02674 0.38041 0.79467 1.00000
  O9 O 0.98660 0.67250 0.62220 1.00000
  O10 O 0.51340 0.37780 0.32750 1.00000
  O11 O 0.01340 0.32750 0.37780 1.00000
  O12 O 0.48660 0.62220 0.67250 1.00000

获取直接链接