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TeF

Alexandria ALEX

Alex-ID: agm004444692 · 空间群: P6_3/m (#176)

基础信息

化学式
TeF
Alex-ID
agm004444692
元素数
2
位点数
12
空间群
P6_3/m (#176)
晶系
hexagonal
体积
284.74
ų
晶胞参数 a
10.3101
Å
晶胞参数 b
10.3101
Å
晶胞参数 c
3.0930
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
TeF
Te
6.00 · 50.0%
F
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.3865
eV/atom
形成能
-1.1716
eV/atom
校正后总能量
-41.4329
eV
原始总能量
-41.4329
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
7.6094
总磁矩
-0.0002
μB

其他信息

原型 ID

AB_2295_spg194

分解产物

TeF4 Te

计算时间

2022-05-30 05:08:37.840155

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: agm004444692).

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 agm004444692
data_agm004444692
_cell_length_a     10.31010
_cell_length_b     10.31010
_cell_length_c     3.09304
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       284.73570
_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 0.84956 0.18549 0.25000 1.00000
  Te2 Te 0.66407 0.84956 0.75000 1.00000
  Te3 Te 0.81451 0.66407 0.25000 1.00000
  Te4 Te 0.15044 0.81451 0.75000 1.00000
  Te5 Te 0.33593 0.15044 0.25000 1.00000
  Te6 Te 0.18549 0.33593 0.75000 1.00000
  F1 F 0.64028 0.14419 0.25000 1.00000
  F2 F 0.49609 0.64028 0.75000 1.00000
  F3 F 0.85581 0.49609 0.25000 1.00000
  F4 F 0.35972 0.85581 0.75000 1.00000
  F5 F 0.50391 0.35972 0.25000 1.00000
  F6 F 0.14419 0.50391 0.75000 1.00000
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