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TaTe2I5

Alexandria ALEX

Alex-ID: agm005955422 · 空间群: Imm2 (#44)

基础信息

化学式
TaTe2I5
Alex-ID
agm005955422
元素数
3
位点数
8
空间群
Imm2 (#44)
晶系
orthorhombic
体积
415.19
ų
晶胞参数 a
8.4630
Å
晶胞参数 b
8.1916
Å
晶胞参数 c
8.1760
Å
α 角
76.29
°
β 角
58.85
°
γ 角
58.94
°

组成

元素组成(原子分数)
组成信息
化学式
TaTe2I5
Ta
1.00 · 12.5%
Te
2.00 · 25.0%
I
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.1664
eV/atom
形成能
-0.1574
eV/atom
校正后总能量
-27.1458
eV
原始总能量
-27.1458
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0175
eV
费米能级态密度
3.8824
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_1203_spg5

分解产物

Te TaI5

计算时间

2023-09-05 18:22:54

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: agm005955422).

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 agm005955422
data_agm005955422
_cell_length_a     8.46300
_cell_length_b     8.19162
_cell_length_c     8.17601
_cell_angle_alpha  76.29172
_cell_angle_beta   58.84708
_cell_angle_gamma  58.94343
_cell_volume       415.19154
_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
  Ta1 Ta 0.99163 0.00006 0.00016 1.00000
  Te1 Te 0.98927 0.49947 0.49943 1.00000
  Te2 Te 0.29578 0.50021 0.49984 1.00000
  I1 I 0.71884 0.00978 0.37554 1.00000
  I2 I 0.10127 0.62551 0.99598 1.00000
  I3 I 0.72284 0.37451 0.00424 1.00000
  I4 I 0.10365 0.99022 0.62478 1.00000
  I5 I 0.29971 0.00023 0.00002 1.00000
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