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TeCl

Alexandria ALEX

Alex-ID: agm004447331 · 空间群: I-43m (#217)

基础信息

化学式
TeCl
Alex-ID
agm004447331
元素数
2
位点数
16
空间群
I-43m (#217)
晶系
cubic
体积
829.24
ų
晶胞参数 a
9.3949
Å
晶胞参数 b
9.3949
Å
晶胞参数 c
9.3949
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TeCl
Te
8.00 · 50.0%
Cl
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.7143
eV/atom
形成能
0.0375
eV/atom
校正后总能量
-34.5649
eV
原始总能量
-34.5649
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
29.2449
总磁矩
8.0321
μB

其他信息

原型 ID

AB_2161_spg217

分解产物

TeCl4 Te

计算时间

2022-05-29 19:23:40.472985

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: agm004447331).

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 agm004447331
data_agm004447331
_cell_length_a     9.39492
_cell_length_b     9.39492
_cell_length_c     9.39492
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       829.23765
_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
  Te1 Te 0.28409 0.28409 0.28409 1.00000
  Te2 Te 0.28409 0.71591 0.71591 1.00000
  Te3 Te 0.71591 0.28409 0.71591 1.00000
  Te4 Te 0.71591 0.71591 0.28409 1.00000
  Te5 Te 0.78409 0.78409 0.78409 1.00000
  Te6 Te 0.78409 0.21591 0.21591 1.00000
  Te7 Te 0.21591 0.78409 0.21591 1.00000
  Te8 Te 0.21591 0.21591 0.78409 1.00000
  Cl1 Cl 0.13747 0.13747 0.13747 1.00000
  Cl2 Cl 0.13747 0.86253 0.86253 1.00000
  Cl3 Cl 0.86253 0.13747 0.86253 1.00000
  Cl4 Cl 0.86253 0.86253 0.13747 1.00000
  Cl5 Cl 0.63747 0.63747 0.63747 1.00000
  Cl6 Cl 0.63747 0.36253 0.36253 1.00000
  Cl7 Cl 0.36253 0.63747 0.36253 1.00000
  Cl8 Cl 0.36253 0.36253 0.63747 1.00000
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