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Tl3H4S2I3

Alexandria ALEX

Alex-ID: agm004491900 · 空间群: Imm2 (#44)

基础信息

化学式
Tl3H4S2I3
Alex-ID
agm004491900
元素数
4
位点数
12
空间群
Imm2 (#44)
晶系
orthorhombic
体积
417.97
ų
晶胞参数 a
5.4627
Å
晶胞参数 b
6.5314
Å
晶胞参数 c
12.4642
Å
α 角
105.19
°
β 角
102.66
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tl3H4S2I3
Tl
3.00 · 25.0%
H
4.00 · 33.3%
S
2.00 · 16.7%
I
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.1085
eV/atom
形成能
-0.4618
eV/atom
校正后总能量
-38.5046
eV
原始总能量
-37.1777
eV

电子结构

间接带隙
1.3255
eV
直接带隙
1.4385
eV
费米能级态密度
-0.0005
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3D4_22_spg44

分解产物

H2S TlI

计算时间

2023-03-28 17:34:59.125020

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: agm004491900).

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 agm004491900
data_agm004491900
_cell_length_a     5.46269
_cell_length_b     6.53145
_cell_length_c     12.46416
_cell_angle_alpha  105.18931
_cell_angle_beta   102.65829
_cell_angle_gamma  90.00000
_cell_volume       417.96605
_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 0.79961 0.00000 0.00000 1.00000
  Tl2 Tl 0.19327 0.62262 0.24523 1.00000
  Tl3 Tl 0.94803 0.37738 0.75477 1.00000
  H1 H 0.17552 0.85913 0.71827 1.00000
  H2 H 0.24345 0.19720 0.39440 1.00000
  H3 H 0.84905 0.80280 0.60560 1.00000
  H4 H 0.45725 0.14087 0.28173 1.00000
  S1 S 0.20709 0.13750 0.27499 1.00000
  S2 S 0.93210 0.86250 0.72501 1.00000
  I1 I 0.58288 0.50000 1.00000 1.00000
  I2 I 0.36912 0.29930 0.59861 1.00000
  I3 I 0.77051 0.70070 0.40139 1.00000
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