Rb5LiCu(GeO4)2

Alexandria ALEX

Alex-ID: agm010370138 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Rb5LiCu(GeO4)2

Alex-ID

agm010370138

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

664.30

Å³

晶胞参数 a

6.9066

晶胞参数 b

6.9066

晶胞参数 c

14.3101

α 角

83.46

β 角

83.46

γ 角

98.73

组成

元素组成（原子分数）

组成信息

化学式

Rb5LiCu(GeO4)2

10.00 · 29.4%

2.00 · 5.9%

4.00 · 11.8%

16.00 · 47.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.9329

eV/atom

校正后总能量

-185.2153

原始总能量

-173.9787

电子结构

间接带隙

0.8585

直接带隙

0.8731

费米能级态密度

-0.3293

总磁矩

2.0000

μB

其他信息

原型 ID

ABC2D5E8_2_spg15

分解产物

Rb5LiCu(GeO4)2

计算时间

2024-08-25 00:07:01.654039

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: agm010370138).

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 agm010370138
data_agm010370138
_cell_length_a     6.90658
_cell_length_b     6.90658
_cell_length_c     14.31010
_cell_angle_alpha  83.46305
_cell_angle_beta   83.46305
_cell_angle_gamma  98.73365
_cell_volume       664.29971
_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
  Rb1 Rb 0.37329 0.62671 0.75000 1.00000
  Rb2 Rb 0.08737 0.46595 0.35411 1.00000
  Rb3 Rb 0.62671 0.37329 0.25000 1.00000
  Rb4 Rb 0.91263 0.53405 0.64589 1.00000
  Rb5 Rb 0.03130 0.74527 0.07286 1.00000
  Rb6 Rb 0.46595 0.08737 0.85411 1.00000
  Rb7 Rb 0.25473 0.96870 0.42714 1.00000
  Rb8 Rb 0.74527 0.03130 0.57286 1.00000
  Rb9 Rb 0.53405 0.91263 0.14589 1.00000
  Rb10 Rb 0.96870 0.25473 0.92714 1.00000
  Li1 Li 0.95303 0.04697 0.25000 1.00000
  Li2 Li 0.04697 0.95303 0.75000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.28179 0.20949 0.63198 1.00000
  Ge2 Ge 0.79051 0.71821 0.86802 1.00000
  Ge3 Ge 0.71821 0.79051 0.36802 1.00000
  Ge4 Ge 0.20949 0.28179 0.13198 1.00000
  O1 O 0.53442 0.33848 0.61878 1.00000
  O2 O 0.75416 0.85780 0.76146 1.00000
  O3 O 0.85780 0.75416 0.26146 1.00000
  O4 O 0.77679 0.65834 0.47503 1.00000
  O5 O 0.22321 0.34166 0.52497 1.00000
  O6 O 0.14220 0.24584 0.73854 1.00000
  O7 O 0.33848 0.53442 0.11878 1.00000
  O8 O 0.75212 0.05036 0.36676 1.00000
  O9 O 0.94964 0.24788 0.13324 1.00000
  O10 O 0.46558 0.66152 0.38122 1.00000
  O11 O 0.24584 0.14220 0.23854 1.00000
  O12 O 0.05036 0.75212 0.86676 1.00000
  O13 O 0.65834 0.77679 0.97503 1.00000
  O14 O 0.24788 0.94964 0.63324 1.00000
  O15 O 0.66152 0.46558 0.88122 1.00000
  O16 O 0.34166 0.22321 0.02497 1.00000

获取直接链接