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K3(NbN2)2

Alexandria ALEX

Alex-ID: agm005651325 · 空间群: C2/c (#15)

基础信息

化学式
K3(NbN2)2
Alex-ID
agm005651325
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
373.05
ų
晶胞参数 a
6.4905
Å
晶胞参数 b
7.6110
Å
晶胞参数 c
7.6110
Å
α 角
82.93
°
β 角
90.82
°
γ 角
90.82
°

组成

元素组成(原子分数)
组成信息
化学式
K3(NbN2)2
K
6.00 · 33.3%
Nb
4.00 · 22.2%
N
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.1085
eV/atom
形成能
-0.7445
eV/atom
校正后总能量
-123.9127
eV
原始总能量
-123.9127
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0164
eV
费米能级态密度
7.2509
总磁矩
0.6948
μB

其他信息

原型 ID

A2B3C4_591_spg15

分解产物

KNbN2 K

计算时间

2023-06-27 20:13:58.115340

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: agm005651325).

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 agm005651325
data_agm005651325
_cell_length_a     6.49046
_cell_length_b     7.61104
_cell_length_c     7.61104
_cell_angle_alpha  82.93247
_cell_angle_beta   90.82382
_cell_angle_gamma  90.82383
_cell_volume       373.05324
_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 0.95208 0.09466 0.70004 1.00000
  K2 K 0.54792 0.29996 0.90534 1.00000
  K3 K 0.04792 0.90534 0.29996 1.00000
  K4 K 0.45208 0.70004 0.09466 1.00000
  K5 K 0.25000 0.45150 0.54850 1.00000
  K6 K 0.75000 0.54850 0.45150 1.00000
  Nb1 Nb 0.46326 0.86806 0.65238 1.00000
  Nb2 Nb 0.03674 0.34762 0.13194 1.00000
  Nb3 Nb 0.53674 0.13194 0.34762 1.00000
  Nb4 Nb 0.96326 0.65238 0.86806 1.00000
  N1 N 0.50432 0.13583 0.60603 1.00000
  N2 N 0.99568 0.39397 0.86417 1.00000
  N3 N 0.49568 0.86417 0.39397 1.00000
  N4 N 0.00432 0.60603 0.13583 1.00000
  N5 N 0.18557 0.77847 0.72650 1.00000
  N6 N 0.31443 0.27350 0.22153 1.00000
  N7 N 0.81443 0.22153 0.27350 1.00000
  N8 N 0.68557 0.72650 0.77847 1.00000
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