CsK2RbNa12(GeO4)4

Alexandria ALEX

Alex-ID: agm010318292 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式

CsK2RbNa12(GeO4)4

Alex-ID

agm010318292

元素数

位点数

空间群

I4/m (#87)

晶系

tetragonal

体积

583.94

Å³

晶胞参数 a

9.6912

晶胞参数 b

9.6912

晶胞参数 c

9.6912

α 角

97.97

β 角

97.97

γ 角

136.27

组成

元素组成（原子分数）

组成信息

化学式

CsK2RbNa12(GeO4)4

1.00 · 2.8%

2.00 · 5.6%

1.00 · 2.8%

12.00 · 33.3%

4.00 · 11.1%

16.00 · 44.4%

能量与稳定性

凸包上方能量

0.0112

eV/atom

形成能

-1.9957

eV/atom

校正后总能量

-189.5038

原始总能量

-178.2671

电子结构

间接带隙

2.6545

直接带隙

2.6715

费米能级态密度

0.0000

总磁矩

0.0030

μB

其他信息

原型 ID

ABC2D4E12F16_0_spg87

分解产物

KNa3GeO4 RbNa3GeO4 CsKNa6(GeO4)2

计算时间

2024-10-25 07:08:32.533925

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: agm010318292).

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 agm010318292
data_agm010318292
_cell_length_a     9.69123
_cell_length_b     9.69123
_cell_length_c     9.69123
_cell_angle_alpha  97.97296
_cell_angle_beta   97.97296
_cell_angle_gamma  136.26861
_cell_volume       583.93614
_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 0.50000 0.50000 0.00000 1.00000
  K1 K 0.25000 0.75000 0.50000 1.00000
  K2 K 0.75000 0.25000 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.06497 0.70833 0.77330 1.00000
  Na2 Na 0.70833 0.93503 0.64336 1.00000
  Na3 Na 0.93503 0.29167 0.22670 1.00000
  Na4 Na 0.29167 0.06497 0.35664 1.00000
  Na5 Na 0.61987 0.50174 0.64673 1.00000
  Na6 Na 0.97314 0.61987 0.11813 1.00000
  Na7 Na 0.38013 0.49826 0.35327 1.00000
  Na8 Na 0.85502 0.97314 0.35327 1.00000
  Na9 Na 0.14498 0.02686 0.64673 1.00000
  Na10 Na 0.49826 0.14498 0.11813 1.00000
  Na11 Na 0.02686 0.38013 0.88187 1.00000
  Na12 Na 0.50174 0.85502 0.88187 1.00000
  Ge1 Ge 0.21755 0.42959 0.64715 1.00000
  Ge2 Ge 0.78245 0.57041 0.35285 1.00000
  Ge3 Ge 0.57041 0.21755 0.78796 1.00000
  Ge4 Ge 0.42959 0.78245 0.21204 1.00000
  O1 O 0.21210 0.49535 0.12654 1.00000
  O2 O 0.49535 0.36880 0.28325 1.00000
  O3 O 0.36880 0.08556 0.87346 1.00000
  O4 O 0.08556 0.21210 0.71675 1.00000
  O5 O 0.50465 0.63120 0.71675 1.00000
  O6 O 0.78790 0.50465 0.87346 1.00000
  O7 O 0.91444 0.78790 0.28325 1.00000
  O8 O 0.63120 0.91444 0.12654 1.00000
  O9 O 0.55822 0.84078 0.39899 1.00000
  O10 O 0.15922 0.55822 0.71744 1.00000
  O11 O 0.84078 0.44178 0.28256 1.00000
  O12 O 0.44178 0.15922 0.60101 1.00000
  O13 O 0.88409 0.66698 0.55107 1.00000
  O14 O 0.33302 0.88409 0.21710 1.00000
  O15 O 0.66698 0.11591 0.78290 1.00000
  O16 O 0.11591 0.33302 0.44893 1.00000

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