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RbTl(InI4)2

Alexandria ALEX

Alex-ID: agm019676196 · 空间群: P-1 (#2)

基础信息

化学式
RbTl(InI4)2
Alex-ID
agm019676196
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
639.09
ų
晶胞参数 a
8.1207
Å
晶胞参数 b
8.6967
Å
晶胞参数 c
9.3965
Å
α 角
85.34
°
β 角
81.79
°
γ 角
76.98
°

组成

元素组成(原子分数)
组成信息
化学式
RbTl(InI4)2
Rb
1.00 · 8.3%
Tl
1.00 · 8.3%
In
2.00 · 16.7%
I
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0071
eV/atom
形成能
-0.7098
eV/atom
校正后总能量
-29.7916
eV
原始总能量
-29.7916
eV

电子结构

间接带隙
2.3127
eV
直接带隙
2.3881
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_282_spg2

分解产物

TlInI4 RbInI4

计算时间

2024-12-23 11:39:06

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: agm019676196).

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 agm019676196
data_agm019676196
_cell_length_a     8.12072
_cell_length_b     8.69669
_cell_length_c     9.39648
_cell_angle_alpha  85.34401
_cell_angle_beta   81.79143
_cell_angle_gamma  76.97511
_cell_volume       639.08725
_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 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  In1 In 0.39111 0.81999 0.30679 1.00000
  In2 In 0.60889 0.18001 0.69321 1.00000
  I1 I 0.75693 0.86849 0.76035 1.00000
  I2 I 0.26051 0.63972 0.13698 1.00000
  I3 I 0.25846 0.23149 0.76412 1.00000
  I4 I 0.24307 0.13151 0.23965 1.00000
  I5 I 0.73949 0.36028 0.86302 1.00000
  I6 I 0.74154 0.76851 0.23588 1.00000
  I7 I 0.68538 0.27172 0.40943 1.00000
  I8 I 0.31462 0.72828 0.59057 1.00000
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