K5(TcN3)2

Alexandria ALEX

Alex-ID: agm005673765 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

K5(TcN3)2

Alex-ID

agm005673765

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

560.09

Å³

晶胞参数 a

6.5190

晶胞参数 b

6.5190

晶胞参数 c

14.8158

α 角

81.56

β 角

81.56

γ 角

64.59

组成

元素组成（原子分数）

组成信息

化学式

K5(TcN3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0109

eV/atom

形成能

-0.3868

eV/atom

校正后总能量

-157.9717

原始总能量

-157.9717

电子结构

间接带隙

0.3209

直接带隙

0.4223

费米能级态密度

1.4789

总磁矩

2.1086

μB

其他信息

原型 ID

A2B5C6_3_spg15

分解产物

Tc3N K3TcN3 KN3

计算时间

2023-06-20 10:33:11.222915

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: agm005673765).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005673765
data_agm005673765
_cell_length_a     6.51897
_cell_length_b     6.51897
_cell_length_c     14.81584
_cell_angle_alpha  81.56088
_cell_angle_beta   81.56088
_cell_angle_gamma  64.59265
_cell_volume       560.09388
_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
  K1 K 0.67473 0.20027 0.99531 1.00000
  K2 K 0.79973 0.32527 0.50469 1.00000
  K3 K 0.32527 0.79973 0.00469 1.00000
  K4 K 0.20027 0.67473 0.49531 1.00000
  K5 K 0.79073 0.90523 0.71181 1.00000
  K6 K 0.09477 0.20927 0.78819 1.00000
  K7 K 0.20927 0.09477 0.28819 1.00000
  K8 K 0.90523 0.79073 0.21181 1.00000
  K9 K 0.40101 0.59899 0.75000 1.00000
  K10 K 0.59899 0.40101 0.25000 1.00000
  Tc1 Tc 0.36614 0.08401 0.57630 1.00000
  Tc2 Tc 0.91599 0.63386 0.92370 1.00000
  Tc3 Tc 0.63386 0.91599 0.42370 1.00000
  Tc4 Tc 0.08401 0.36614 0.07630 1.00000
  N1 N 0.14006 0.01003 0.62659 1.00000
  N2 N 0.98997 0.85994 0.87341 1.00000
  N3 N 0.85994 0.98997 0.37341 1.00000
  N4 N 0.01003 0.14006 0.12659 1.00000
  N5 N 0.40211 0.27428 0.64104 1.00000
  N6 N 0.72572 0.59789 0.85896 1.00000
  N7 N 0.59789 0.72572 0.35896 1.00000
  N8 N 0.27428 0.40211 0.14104 1.00000
  N9 N 0.65055 0.81280 0.55412 1.00000
  N10 N 0.18720 0.34945 0.94588 1.00000
  N11 N 0.34945 0.18720 0.44588 1.00000
  N12 N 0.81280 0.65055 0.05412 1.00000

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