Cs5(GeO3)2

Alexandria ALEX

Alex-ID: agm005672490 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Cs5(GeO3)2

Alex-ID

agm005672490

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

724.29

Å³

晶胞参数 a

7.1559

晶胞参数 b

7.1559

晶胞参数 c

15.5410

α 角

78.57

β 角

78.57

γ 角

69.70

组成

元素组成（原子分数）

组成信息

化学式

Cs5(GeO3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0855

eV/atom

形成能

-1.8632

eV/atom

校正后总能量

-134.9743

原始总能量

-126.5468

电子结构

间接带隙

0.0000

直接带隙

0.0124

费米能级态密度

3.7276

总磁矩

0.5365

μB

其他信息

原型 ID

A2B5C6_132_spg15

分解产物

Cs6Ge2O7 Cs2GeO3 CsGe

计算时间

2023-06-21 19:20:04.153882

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: agm005672490).

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 agm005672490
data_agm005672490
_cell_length_a     7.15594
_cell_length_b     7.15594
_cell_length_c     15.54097
_cell_angle_alpha  78.57171
_cell_angle_beta   78.57171
_cell_angle_gamma  69.69658
_cell_volume       724.28784
_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 0.67786 0.20688 0.99612 1.00000
  Cs2 Cs 0.79312 0.32214 0.50388 1.00000
  Cs3 Cs 0.32214 0.79312 0.00388 1.00000
  Cs4 Cs 0.20688 0.67786 0.49612 1.00000
  Cs5 Cs 0.78668 0.91070 0.71606 1.00000
  Cs6 Cs 0.08930 0.21332 0.78394 1.00000
  Cs7 Cs 0.21332 0.08930 0.28394 1.00000
  Cs8 Cs 0.91070 0.78668 0.21606 1.00000
  Cs9 Cs 0.39750 0.60250 0.75000 1.00000
  Cs10 Cs 0.60250 0.39750 0.25000 1.00000
  Ge1 Ge 0.36655 0.08127 0.56952 1.00000
  Ge2 Ge 0.91873 0.63345 0.93048 1.00000
  Ge3 Ge 0.63345 0.91873 0.43048 1.00000
  Ge4 Ge 0.08127 0.36655 0.06952 1.00000
  O1 O 0.16849 0.98764 0.61922 1.00000
  O2 O 0.01236 0.83151 0.88078 1.00000
  O3 O 0.83151 0.01236 0.38078 1.00000
  O4 O 0.98764 0.16849 0.11922 1.00000
  O5 O 0.39605 0.26984 0.61730 1.00000
  O6 O 0.73016 0.60395 0.88270 1.00000
  O7 O 0.60395 0.73016 0.38270 1.00000
  O8 O 0.26984 0.39605 0.11730 1.00000
  O9 O 0.61159 0.86572 0.55483 1.00000
  O10 O 0.13428 0.38841 0.94517 1.00000
  O11 O 0.38841 0.13428 0.44517 1.00000
  O12 O 0.86572 0.61159 0.05483 1.00000

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