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K2Mg(TcN2)2

Alexandria ALEX

Alex-ID: agm004561002 · 空间群: C2/m (#12)

基础信息

化学式
K2Mg(TcN2)2
Alex-ID
agm004561002
元素数
4
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
142.66
ų
晶胞参数 a
3.2977
Å
晶胞参数 b
7.1198
Å
晶胞参数 c
6.6778
Å
α 角
110.14
°
β 角
90.00
°
γ 角
103.39
°

组成

元素组成(原子分数)
组成信息
化学式
K2Mg(TcN2)2
K
2.00 · 22.2%
Mg
1.00 · 11.1%
Tc
2.00 · 22.2%
N
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.1270
eV/atom
形成能
-0.3455
eV/atom
校正后总能量
-59.4501
eV
原始总能量
-59.4501
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0377
eV
费米能级态密度
1.9344
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D4_134_spg12

分解产物

KN3 Tc3N K3TcN3 Mg3TcN4

计算时间

2022-06-19 18:09:03.144887

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: agm004561002).

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 agm004561002
data_agm004561002
_cell_length_a     3.29774
_cell_length_b     7.11978
_cell_length_c     6.67783
_cell_angle_alpha  110.13726
_cell_angle_beta   90.00000
_cell_angle_gamma  103.39070
_cell_volume       142.65690
_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 0.87325 0.74651 0.49985 1.00000
  K2 K 0.12675 0.25349 0.50015 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.32383 0.64765 0.02402 1.00000
  Tc2 Tc 0.67617 0.35235 0.97598 1.00000
  N1 N 0.78055 0.56110 0.82295 1.00000
  N2 N 0.21945 0.43890 0.17705 1.00000
  N3 N 0.46260 0.92521 0.17968 1.00000
  N4 N 0.53740 0.07479 0.82032 1.00000
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