K3Rb6O

Alexandria ALEX

Alex-ID: agm006001981 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式

K3Rb6O

Alex-ID

agm006001981

元素数

位点数

空间群

Cmc2_1 (#36)

晶系

orthorhombic

体积

1,421.60

Å³

晶胞参数 a

12.4918

晶胞参数 b

9.3658

晶胞参数 c

13.0221

α 角

111.08

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K3Rb6O

6.00 · 30.0%

12.00 · 60.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.0477

eV/atom

形成能

-0.3342

eV/atom

校正后总能量

-34.8246

原始总能量

-33.4200

电子结构

间接带隙

0.0000

直接带隙

0.0225

费米能级态密度

12.4639

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_1417_spg36

分解产物

K2RbO K4O Rb

计算时间

2023-09-20 09:44:15

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: agm006001981).

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 agm006001981
data_agm006001981
_cell_length_a     12.49178
_cell_length_b     9.36583
_cell_length_c     13.02205
_cell_angle_alpha  111.07651
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       1421.60321
_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
  K1 K 0.57599 0.64534 0.78122 1.00000
  K2 K 0.07599 0.86412 0.21878 1.00000
  K3 K 0.27732 0.46313 0.92626 1.00000
  K4 K 0.77732 0.53687 0.07374 1.00000
  K5 K 0.07599 0.35466 0.21878 1.00000
  K6 K 0.57599 0.13588 0.78122 1.00000
  Rb1 Rb 0.96009 0.68964 0.81615 1.00000
  Rb2 Rb 0.46009 0.87349 0.18385 1.00000
  Rb3 Rb 0.19827 0.00995 0.60011 1.00000
  Rb4 Rb 0.69827 0.40984 0.39989 1.00000
  Rb5 Rb 0.22776 0.94285 0.88570 1.00000
  Rb6 Rb 0.93237 0.77048 0.54095 1.00000
  Rb7 Rb 0.43237 0.22952 0.45905 1.00000
  Rb8 Rb 0.72776 0.05715 0.11430 1.00000
  Rb9 Rb 0.19827 0.59016 0.60011 1.00000
  Rb10 Rb 0.69827 0.99005 0.39989 1.00000
  Rb11 Rb 0.96009 0.12651 0.81615 1.00000
  Rb12 Rb 0.46009 0.31036 0.18385 1.00000
  O1 O 0.07921 0.85403 0.70806 1.00000
  O2 O 0.57921 0.14597 0.29194 1.00000

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