导航

HEAS Data Platform · 材料科学计算数据库

TlIn3I8

Alexandria ALEX

Alex-ID: agm005995384 · 空间群: C2/m (#12)

基础信息

化学式
TlIn3I8
Alex-ID
agm005995384
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
636.69
ų
晶胞参数 a
7.8901
Å
晶胞参数 b
7.8901
Å
晶胞参数 c
10.8887
Å
α 角
89.30
°
β 角
89.30
°
γ 角
69.95
°

组成

元素组成(原子分数)
组成信息
化学式
TlIn3I8
Tl
1.00 · 8.3%
In
3.00 · 25.0%
I
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0122
eV/atom
形成能
-0.5138
eV/atom
校正后总能量
-29.2416
eV
原始总能量
-29.2416
eV

电子结构

间接带隙
1.6055
eV
直接带隙
1.6055
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_37_spg12

分解产物

TlInI4 InI2

计算时间

2023-09-08 03:53:24.675812

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: agm005995384).

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 agm005995384
data_agm005995384
_cell_length_a     7.89005
_cell_length_b     7.89005
_cell_length_c     10.88865
_cell_angle_alpha  89.30119
_cell_angle_beta   89.30119
_cell_angle_gamma  69.94881
_cell_volume       636.69346
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  In1 In 0.61989 0.61989 0.24604 1.00000
  In2 In 0.38011 0.38011 0.75396 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  I1 I 0.26600 0.75695 0.74692 1.00000
  I2 I 0.72576 0.72576 0.02604 1.00000
  I3 I 0.75695 0.26600 0.74692 1.00000
  I4 I 0.26599 0.26599 0.54335 1.00000
  I5 I 0.24305 0.73400 0.25308 1.00000
  I6 I 0.73401 0.73401 0.45665 1.00000
  I7 I 0.73400 0.24305 0.25308 1.00000
  I8 I 0.27424 0.27424 0.97396 1.00000
获取直接链接