Cs2In2Ge3O10

Alexandria ALEX

Alex-ID: agm009077764 · 空间群: Fdd2 (#43)

Alexandria Database API

基础信息

化学式

Cs2In2Ge3O10

Alex-ID

agm009077764

元素数

位点数

空间群

Fdd2 (#43)

晶系

orthorhombic

体积

690.24

Å³

晶胞参数 a

14.0095

晶胞参数 b

11.0959

晶胞参数 c

9.9139

α 角

83.44

β 角

51.89

γ 角

44.67

组成

元素组成（原子分数）

组成信息

化学式

Cs2In2Ge3O10

4.00 · 11.8%

6.00 · 17.6%

20.00 · 58.8%

能量与稳定性

凸包上方能量

0.0064

eV/atom

形成能

-2.0958

eV/atom

校正后总能量

-212.6299

原始总能量

-198.5841

电子结构

间接带隙

2.7524

直接带隙

2.7570

费米能级态密度

0.0000

总磁矩

0.0306

μB

其他信息

原型 ID

A2B2C3D10_10_spg5

分解产物

Cs4In2Ge8O21 Cs4Ge3O8 In2O3

计算时间

2024-12-19 12:52:36

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: agm009077764).

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 agm009077764
data_agm009077764
_cell_length_a     14.00949
_cell_length_b     11.09589
_cell_length_c     9.91393
_cell_angle_alpha  83.43878
_cell_angle_beta   51.89114
_cell_angle_gamma  44.67008
_cell_volume       690.24012
_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 0.09709 0.28495 0.98344 1.00000
  Cs2 Cs 0.63452 0.98344 0.28495 1.00000
  Cs3 Cs 0.96505 0.15291 0.61548 1.00000
  Cs4 Cs 0.26656 0.61548 0.15291 1.00000
  In1 In 0.50580 0.67661 0.56504 1.00000
  In2 In 0.25255 0.56504 0.67661 1.00000
  In3 In 0.57339 0.74420 0.99745 1.00000
  In4 In 0.68496 0.99745 0.74420 1.00000
  Ge1 Ge 0.98674 0.01326 0.01326 1.00000
  Ge2 Ge 0.23674 0.26326 0.26326 1.00000
  Ge3 Ge 0.74544 0.69061 0.54809 1.00000
  Ge4 Ge 0.01586 0.54809 0.69061 1.00000
  Ge5 Ge 0.55939 0.50456 0.23414 1.00000
  Ge6 Ge 0.70191 0.23414 0.50456 1.00000
  O1 O 0.17967 0.96369 0.80650 1.00000
  O2 O 0.05014 0.80650 0.96369 1.00000
  O3 O 0.28631 0.07033 0.19986 1.00000
  O4 O 0.44350 0.19986 0.07033 1.00000
  O5 O 0.65568 0.71800 0.46196 1.00000
  O6 O 0.16437 0.46196 0.71800 1.00000
  O7 O 0.53200 0.59432 0.08563 1.00000
  O8 O 0.78804 0.08563 0.59432 1.00000
  O9 O 0.57931 0.46711 0.64414 1.00000
  O10 O 0.30943 0.64414 0.46711 1.00000
  O11 O 0.78289 0.67069 0.94057 1.00000
  O12 O 0.60586 0.94057 0.67069 1.00000
  O13 O 0.70610 0.60658 0.71120 1.00000
  O14 O 0.97612 0.71120 0.60658 1.00000
  O15 O 0.64342 0.54390 0.27388 1.00000
  O16 O 0.53880 0.27388 0.54390 1.00000
  O17 O 0.02581 0.49053 0.31219 1.00000
  O18 O 0.17147 0.31219 0.49053 1.00000
  O19 O 0.75947 0.22419 0.07853 1.00000
  O20 O 0.93781 0.07853 0.22419 1.00000

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