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Tc2H2N5

Alexandria ALEX

Alex-ID: agm007329201 · 空间群: Imm2 (#44)

基础信息

化学式
Tc2H2N5
Alex-ID
agm007329201
元素数
3
位点数
18
空间群
Imm2 (#44)
晶系
orthorhombic
体积
310.81
ų
晶胞参数 a
9.9160
Å
晶胞参数 b
9.9160
Å
晶胞参数 c
5.8322
Å
α 角
72.90
°
β 角
72.90
°
γ 角
130.46
°

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
0.3323
eV/atom
形成能
0.0909
eV/atom
校正后总能量
-132.3116
eV
原始总能量
-132.3116
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0253
eV
费米能级态密度
3.2670
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1116_spg46

分解产物

H3N N2 TcN

计算时间

2024-02-08 20:42:51

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: agm007329201).

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 agm007329201
data_agm007329201
_cell_length_a     9.91600
_cell_length_b     9.91600
_cell_length_c     5.83216
_cell_angle_alpha  72.89743
_cell_angle_beta   72.89743
_cell_angle_gamma  130.45694
_cell_volume       310.80931
_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 0.80537 0.98994 0.46358 1.00000
  Tc2 Tc 0.48996 0.30532 0.33503 1.00000
  Tc3 Tc 0.30532 0.48996 0.33503 1.00000
  Tc4 Tc 0.98994 0.80537 0.46358 1.00000
  H1 H 0.16818 0.63133 0.46067 1.00000
  H2 H 0.63133 0.16818 0.46067 1.00000
  H3 H 0.40501 0.40501 0.68305 1.00000
  H4 H 0.90081 0.90081 0.10087 1.00000
  N1 N 0.57270 0.22421 0.49336 1.00000
  N2 N 0.72608 0.07183 0.31902 1.00000
  N3 N 0.07183 0.72608 0.31902 1.00000
  N4 N 0.22421 0.57270 0.49336 1.00000
  N5 N 0.06324 0.23953 0.39819 1.00000
  N6 N 0.72965 0.55255 0.90518 1.00000
  N7 N 0.55255 0.72965 0.90518 1.00000
  N8 N 0.23953 0.06324 0.39819 1.00000
  N9 N 0.39879 0.39879 0.51369 1.00000
  N10 N 0.89819 0.89819 0.27919 1.00000
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