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Tc2H2N5

Alexandria ALEX

Alex-ID: agm006503370 · 空间群: Ima2 (#46)

基础信息

化学式
Tc2H2N5
Alex-ID
agm006503370
元素数
3
位点数
18
空间群
Ima2 (#46)
晶系
orthorhombic
体积
188.32
ų
晶胞参数 a
8.1716
Å
晶胞参数 b
8.1716
Å
晶胞参数 c
8.1716
Å
α 角
147.18
°
β 角
140.18
°
γ 角
52.53
°

组成

元素组成(原子分数)
组成信息
化学式
Tc2H2N5
Tc
4.00 · 22.2%
H
4.00 · 22.2%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.4658
eV/atom
形成能
0.2244
eV/atom
校正后总能量
-129.9085
eV
原始总能量
-129.9085
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0934
eV
费米能级态密度
4.3904
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_237_spg46

分解产物

H3N N2 TcN

计算时间

2024-08-15 22:47:07.450892

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: agm006503370).

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 agm006503370
data_agm006503370
_cell_length_a     8.17157
_cell_length_b     8.17157
_cell_length_c     8.17157
_cell_angle_alpha  147.18018
_cell_angle_beta   140.17775
_cell_angle_gamma  52.52508
_cell_volume       188.31601
_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
  Tc1 Tc 0.57336 0.64905 0.96405 1.00000
  Tc2 Tc 0.31499 0.35095 0.92430 1.00000
  Tc3 Tc 0.07336 0.10931 0.92430 1.00000
  Tc4 Tc 0.81499 0.89069 0.96405 1.00000
  H1 H 0.84359 0.50000 0.34359 1.00000
  H2 H 0.34359 0.00000 0.34359 1.00000
  H3 H 0.17285 0.83905 0.51190 1.00000
  H4 H 0.67285 0.16095 0.33380 1.00000
  N1 N 0.25384 0.12870 0.50796 1.00000
  N2 N 0.37926 0.87130 0.12514 1.00000
  N3 N 0.75384 0.24588 0.12514 1.00000
  N4 N 0.87926 0.75412 0.50796 1.00000
  N5 N 0.35016 0.40266 0.47077 1.00000
  N6 N 0.06811 0.59734 0.94751 1.00000
  N7 N 0.85016 0.37939 0.94751 1.00000
  N8 N 0.56811 0.62061 0.47077 1.00000
  N9 N 0.70783 0.94146 0.14929 1.00000
  N10 N 0.20783 0.05854 0.76638 1.00000
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