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Tc8HN2

Alexandria ALEX

Alex-ID: agm005998973 · 空间群: P-3m1 (#164)

基础信息

化学式
Tc8HN2
Alex-ID
agm005998973
元素数
3
位点数
11
空间群
P-3m1 (#164)
晶系
trigonal
体积
138.05
ų
晶胞参数 a
4.9945
Å
晶胞参数 b
5.6504
Å
晶胞参数 c
5.6488
Å
α 角
120.00
°
β 角
89.95
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
Tc8HN2
Tc
8.00 · 72.7%
H
1.00 · 9.1%
N
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1611
eV/atom
形成能
-0.0284
eV/atom
校正后总能量
-102.3854
eV
原始总能量
-102.3854
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
7.9963
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C8_392_spg164

分解产物

Tc3N H3N Tc

计算时间

2023-07-11 12:18:47.430294

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: agm005998973).

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 agm005998973
data_agm005998973
_cell_length_a     4.99447
_cell_length_b     5.65040
_cell_length_c     5.64882
_cell_angle_alpha  120.00327
_cell_angle_beta   89.95363
_cell_angle_gamma  89.97873
_cell_volume       138.05203
_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 0.30992 0.66685 0.33355 1.00000
  Tc2 Tc 0.69008 0.33315 0.66644 1.00000
  Tc3 Tc 0.71667 0.83841 0.16140 1.00000
  Tc4 Tc 0.28310 0.16158 0.32308 1.00000
  Tc5 Tc 0.28342 0.67701 0.83857 1.00000
  Tc6 Tc 0.28333 0.16159 0.83859 1.00000
  Tc7 Tc 0.71690 0.83842 0.67690 1.00000
  Tc8 Tc 0.71657 0.32299 0.16142 1.00000
  H1 H 1.00000 0.00000 0.99999 1.00000
  N1 N 0.07364 0.33375 0.66722 1.00000
  N2 N 0.92636 0.66625 0.33276 1.00000
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