导航

HEAS Data Platform · 材料科学计算数据库

RbTl(IBr3)2

Alexandria ALEX

Alex-ID: agm004971925 · 空间群: P-1 (#2)

基础信息

化学式
RbTl(IBr3)2
Alex-ID
agm004971925
元素数
4
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
433.44
ų
晶胞参数 a
7.3419
Å
晶胞参数 b
9.0766
Å
晶胞参数 c
8.6174
Å
α 角
87.21
°
β 角
117.19
°
γ 角
119.40
°

组成

元素组成(原子分数)
组成信息
化学式
RbTl(IBr3)2
Rb
1.00 · 10.0%
Tl
1.00 · 10.0%
I
2.00 · 20.0%
Br
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0361
eV/atom
形成能
-0.5513
eV/atom
校正后总能量
-21.9841
eV
原始总能量
-21.9841
eV

电子结构

间接带隙
0.9983
eV
直接带隙
1.0440
eV
费米能级态密度
-0.0780
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_645_spg2

分解产物

RbTlBr4 IBr

计算时间

2022-07-21 17:43:01.741757

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: agm004971925).

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 agm004971925
data_agm004971925
_cell_length_a     7.34187
_cell_length_b     9.07661
_cell_length_c     8.61740
_cell_angle_alpha  87.21164
_cell_angle_beta   117.18966
_cell_angle_gamma  119.39853
_cell_volume       433.44104
_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 0.99652 0.49770 0.48027 1.00000
  Tl1 Tl 0.99658 0.99785 0.98031 1.00000
  I1 I 0.49840 0.59050 0.20877 1.00000
  I2 I 0.49476 0.40503 0.75166 1.00000
  Br1 Br 0.54420 0.89798 0.78791 1.00000
  Br2 Br 0.44893 0.09750 0.17274 1.00000
  Br3 Br 0.95097 0.84975 0.28450 1.00000
  Br4 Br 0.06059 0.32058 0.14260 1.00000
  Br5 Br 0.93245 0.67498 0.81771 1.00000
  Br6 Br 0.04217 0.14579 0.67606 1.00000
获取直接链接