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Th2Te4I

Alexandria ALEX

Alex-ID: agm003459142 · 空间群: Imm2 (#44)

基础信息

化学式
Th2Te4I
Alex-ID
agm003459142
元素数
3
位点数
14
空间群
Imm2 (#44)
晶系
orthorhombic
体积
641.34
ų
晶胞参数 a
9.6518
Å
晶胞参数 b
9.6519
Å
晶胞参数 c
9.6515
Å
α 角
120.78
°
β 角
117.92
°
γ 角
91.14
°

组成

元素组成(原子分数)
组成信息
化学式
Th2Te4I
Th
4.00 · 28.6%
Te
8.00 · 57.1%
I
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.2560
eV/atom
形成能
-0.8823
eV/atom
校正后总能量
-70.2752
eV
原始总能量
-70.2752
eV

电子结构

间接带隙
0.2799
eV
直接带隙
0.6330
eV
费米能级态密度
1.0514
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_1717_spg44

分解产物

ThTe3 ThI4 ThTe2

计算时间

2022-02-20 02:30:56.008173

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: agm003459142).

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 agm003459142
data_agm003459142
_cell_length_a     9.65183
_cell_length_b     9.65190
_cell_length_c     9.65145
_cell_angle_alpha  120.78474
_cell_angle_beta   117.92269
_cell_angle_gamma  91.14291
_cell_volume       641.34111
_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
  Th1 Th 0.63244 0.37734 0.74496 1.00000
  Th2 Th 0.63238 0.88748 0.25504 1.00000
  Th3 Th 0.58374 0.35184 0.23186 1.00000
  Th4 Th 0.11998 0.35187 0.76814 1.00000
  Te1 Te 0.86015 0.15511 0.29494 1.00000
  Te2 Te 0.40272 0.63045 0.22777 1.00000
  Te3 Te 0.86017 0.56521 0.70507 1.00000
  Te4 Te 0.80702 0.11278 0.69424 1.00000
  Te5 Te 0.41854 0.11278 0.30576 1.00000
  Te6 Te 0.40268 0.17495 0.77222 1.00000
  Te7 Te 0.38819 0.59736 0.79074 1.00000
  Te8 Te 0.80661 0.59745 0.20926 1.00000
  I1 I 0.14186 0.64186 0.50000 1.00000
  I2 I 0.19352 0.19352 0.00000 1.00000
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