Rb(LaI3)2

Alexandria ALEX

Alex-ID: agm005663945 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Rb(LaI3)2

Alex-ID

agm005663945

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

768.89

Å³

晶胞参数 a

7.5891

晶胞参数 b

10.8781

晶胞参数 c

10.8781

α 角

61.82

β 角

78.23

γ 角

78.23

组成

元素组成（原子分数）

组成信息

化学式

Rb(LaI3)2

2.00 · 11.1%

4.00 · 22.2%

12.00 · 66.7%

能量与稳定性

凸包上方能量

0.0371

eV/atom

形成能

-1.4623

eV/atom

校正后总能量

-66.5675

原始总能量

-66.5675

电子结构

间接带隙

0.0000

直接带隙

0.0003

费米能级态密度

5.1608

总磁矩

0.0001

μB

其他信息

原型 ID

AB2C6_2050_spg12

分解产物

La2I5 Rb2LaI5 LaI2

计算时间

2023-07-09 08:10:04.173153

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: agm005663945).

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 agm005663945
data_agm005663945
_cell_length_a     7.58909
_cell_length_b     10.87807
_cell_length_c     10.87807
_cell_angle_alpha  61.82074
_cell_angle_beta   78.22803
_cell_angle_gamma  78.22802
_cell_volume       768.89038
_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 0.25000 0.25247 0.74753 1.00000
  Rb2 Rb 0.75000 0.74753 0.25247 1.00000
  La1 La 0.99894 0.75158 0.74883 1.00000
  La2 La 0.50106 0.25117 0.24842 1.00000
  La3 La 0.00106 0.24842 0.25117 1.00000
  La4 La 0.49894 0.74883 0.75158 1.00000
  I1 I 0.33038 0.67839 0.54316 1.00000
  I2 I 0.16962 0.45684 0.32161 1.00000
  I3 I 0.66962 0.32161 0.45684 1.00000
  I4 I 0.83038 0.54316 0.67839 1.00000
  I5 I 0.77968 0.94875 0.44839 1.00000
  I6 I 0.72032 0.55161 0.05125 1.00000
  I7 I 0.22032 0.05125 0.55161 1.00000
  I8 I 0.27968 0.44839 0.94875 1.00000
  I9 I 0.16752 0.82121 0.95751 1.00000
  I10 I 0.33248 0.04249 0.17879 1.00000
  I11 I 0.83248 0.17879 0.04249 1.00000
  I12 I 0.66752 0.95751 0.82121 1.00000

获取直接链接