Rb2Tl7In12

Alexandria ALEX

Alex-ID: agm005673902 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

Rb2Tl7In12

Alex-ID

agm005673902

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

675.19

Å³

晶胞参数 a

4.8618

晶胞参数 b

12.6653

晶胞参数 c

12.6635

α 角

120.02

β 角

90.00

γ 角

89.99

组成

元素组成（原子分数）

组成信息

化学式

Rb2Tl7In12

2.00 · 9.5%

7.00 · 33.3%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.0627

eV/atom

形成能

0.0152

eV/atom

校正后总能量

-51.4154

原始总能量

-51.4154

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.3055

总磁矩

0.0000

μB

其他信息

原型 ID

A2B7C12_5_spg147

分解产物

Tl6In In RbIn4

计算时间

2023-06-22 12:30:39.614454

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: agm005673902).

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 agm005673902
data_agm005673902
_cell_length_a     4.86179
_cell_length_b     12.66526
_cell_length_c     12.66346
_cell_angle_alpha  120.01501
_cell_angle_beta   89.99999
_cell_angle_gamma  89.99355
_cell_volume       675.19281
_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 0.24478 0.33333 0.66667 1.00000
  Rb2 Rb 0.75522 0.66667 0.33333 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.23550 0.92681 0.37043 1.00000
  Tl3 Tl 0.23552 0.44362 0.07320 1.00000
  Tl4 Tl 0.23546 0.62957 0.55638 1.00000
  Tl5 Tl 0.76450 0.07319 0.62957 1.00000
  Tl6 Tl 0.76448 0.55638 0.92680 1.00000
  Tl7 Tl 0.76454 0.37043 0.44362 1.00000
  In1 In 0.28132 0.70634 0.10093 1.00000
  In2 In 0.28134 0.39453 0.29363 1.00000
  In3 In 0.28130 0.89911 0.60544 1.00000
  In4 In 0.71868 0.29366 0.89907 1.00000
  In5 In 0.71866 0.60547 0.70637 1.00000
  In6 In 0.71870 0.10089 0.39456 1.00000
  In7 In 0.21156 0.13171 0.25348 1.00000
  In8 In 0.21152 0.12177 0.86830 1.00000
  In9 In 0.21151 0.74652 0.87825 1.00000
  In10 In 0.78844 0.86829 0.74652 1.00000
  In11 In 0.78848 0.87823 0.13170 1.00000
  In12 In 0.78849 0.25348 0.12175 1.00000

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