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RbTlI3

Alexandria ALEX

Alex-ID: agm003720573 · 空间群: P2_1/m (#11)

基础信息

化学式
RbTlI3
Alex-ID
agm003720573
元素数
3
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
488.62
ų
晶胞参数 a
5.0970
Å
晶胞参数 b
9.4025
Å
晶胞参数 c
10.3811
Å
α 角
79.16
°
β 角
90.02
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
RbTlI3
Rb
2.00 · 20.0%
Tl
2.00 · 20.0%
I
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0819
eV/atom
形成能
-0.7925
eV/atom
校正后总能量
-23.8938
eV
原始总能量
-23.8938
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0238
eV
费米能级态密度
5.2247
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_5013_spg11

分解产物

RbI3 TlI RbI

计算时间

2022-04-16 21:18:27.360098

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: agm003720573).

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 agm003720573
data_agm003720573
_cell_length_a     5.09696
_cell_length_b     9.40246
_cell_length_c     10.38107
_cell_angle_alpha  79.15989
_cell_angle_beta   90.02280
_cell_angle_gamma  89.99194
_cell_volume       488.62433
_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 0.99252 0.20709 0.54139 1.00000
  Rb2 Rb 0.49246 0.69719 0.24081 1.00000
  Tl1 Tl 0.49205 0.62721 0.72231 1.00000
  Tl2 Tl 0.99185 0.27716 0.05985 1.00000
  I1 I 0.49259 0.28582 0.79123 1.00000
  I2 I 0.99236 0.61857 0.99098 1.00000
  I3 I 0.49228 0.28468 0.27167 1.00000
  I4 I 0.49250 0.95256 0.72425 1.00000
  I5 I 0.99229 0.95181 0.05800 1.00000
  I6 I 0.99249 0.61971 0.51055 1.00000
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