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RbTl3I8

Alexandria ALEX

Alex-ID: agm005995351 · 空间群: C2/m (#12)

基础信息

化学式
RbTl3I8
Alex-ID
agm005995351
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
661.32
ų
晶胞参数 a
7.7125
Å
晶胞参数 b
7.7125
Å
晶胞参数 c
11.7780
Å
α 角
92.56
°
β 角
92.56
°
γ 角
70.97
°

组成

元素组成(原子分数)
组成信息
化学式
RbTl3I8
Rb
1.00 · 8.3%
Tl
3.00 · 25.0%
I
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0523
eV/atom
形成能
-0.5375
eV/atom
校正后总能量
-26.9171
eV
原始总能量
-26.9171
eV

电子结构

间接带隙
1.3083
eV
直接带隙
1.3833
eV
费米能级态密度
-0.0020
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_37_spg12

分解产物

RbI3 TlI I

计算时间

2023-09-09 14:13:24.072761

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: agm005995351).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005995351
data_agm005995351
_cell_length_a     7.71254
_cell_length_b     7.71254
_cell_length_c     11.77798
_cell_angle_alpha  92.56092
_cell_angle_beta   92.56094
_cell_angle_gamma  70.97218
_cell_volume       661.31504
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.59795 0.59795 0.25845 1.00000
  Tl2 Tl 0.40205 0.40205 0.74155 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  I1 I 0.27931 0.79502 0.74075 1.00000
  I2 I 0.69603 0.69603 0.04904 1.00000
  I3 I 0.79502 0.27931 0.74075 1.00000
  I4 I 0.27927 0.27927 0.53444 1.00000
  I5 I 0.20498 0.72069 0.25925 1.00000
  I6 I 0.72073 0.72073 0.46556 1.00000
  I7 I 0.72069 0.20498 0.25925 1.00000
  I8 I 0.30397 0.30397 0.95096 1.00000
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