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TeH2NF5

Alexandria ALEX

Alex-ID: agm005235053 · 空间群: P2_1 (#4)

基础信息

化学式
TeH2NF5
Alex-ID
agm005235053
元素数
4
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
251.12
ų
晶胞参数 a
9.3538
Å
晶胞参数 b
5.3389
Å
晶胞参数 c
5.4330
Å
α 角
67.75
°
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
TeH2NF5
Te
2.00 · 11.1%
H
4.00 · 22.2%
N
2.00 · 11.1%
F
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.2258
eV/atom
形成能
-1.7165
eV/atom
校正后总能量
-80.2504
eV
原始总能量
-80.2504
eV

电子结构

间接带隙
2.6188
eV
直接带隙
2.7156
eV
费米能级态密度
0.0000
总磁矩
0.1081
μB

其他信息

原型 ID

ABC2D5_143_spg4

分解产物

H4NF TeN4 TeF4 H3N2F3

计算时间

2023-05-07 14:49:45.390286

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: agm005235053).

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 agm005235053
data_agm005235053
_cell_length_a     9.35377
_cell_length_b     5.33893
_cell_length_c     5.43303
_cell_angle_alpha  67.74882
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.11639
_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 0.84641 0.53041 0.72717 1.00000
  Te2 Te 0.34641 0.46959 0.27283 1.00000
  H1 H 0.72260 0.96768 0.48521 1.00000
  H2 H 0.22260 0.03232 0.51479 1.00000
  H3 H 0.73601 0.79170 0.28918 1.00000
  H4 H 0.23601 0.20830 0.71082 1.00000
  N1 N 0.70927 0.77960 0.47717 1.00000
  N2 N 0.20927 0.22040 0.52283 1.00000
  F1 F 0.70037 0.30643 0.93649 1.00000
  F2 F 0.20037 0.69357 0.06351 1.00000
  F3 F 0.85180 0.31061 0.52370 1.00000
  F4 F 0.35180 0.68939 0.47630 1.00000
  F5 F 0.97155 0.28453 0.97059 1.00000
  F6 F 0.47155 0.71547 0.02941 1.00000
  F7 F 0.84144 0.72987 0.95119 1.00000
  F8 F 0.34144 0.27013 0.04881 1.00000
  F9 F 0.01516 0.71450 0.55988 1.00000
  F10 F 0.51516 0.28550 0.44012 1.00000
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