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K3Hf(NbN3)2

Alexandria ALEX

Alex-ID: agm042388198 · 空间群: C2/m (#12)

基础信息

化学式
K3Hf(NbN3)2
Alex-ID
agm042388198
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
173.60
ų
晶胞参数 a
5.5999
Å
晶胞参数 b
5.5999
Å
晶胞参数 c
6.6594
Å
α 角
81.94
°
β 角
81.94
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
K3Hf(NbN3)2
K
3.00 · 25.0%
Hf
1.00 · 8.3%
Nb
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.2043
eV/atom
形成能
-0.8583
eV/atom
校正后总能量
-91.4135
eV
原始总能量
-91.4135
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
7.4008
总磁矩
0.6649
μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

KHf2N3 KNbN2 KN3 K

计算时间

2024-10-15 00:46:44.138161

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: agm042388198).

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 agm042388198
data_agm042388198
_cell_length_a     5.59992
_cell_length_b     5.59992
_cell_length_c     6.65942
_cell_angle_alpha  81.94246
_cell_angle_beta   81.94246
_cell_angle_gamma  119.99994
_cell_volume       173.60340
_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 0.83295 0.16705 0.50000 1.00000
  K2 K 0.16705 0.83295 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.66668 0.33332 0.00000 1.00000
  Nb2 Nb 0.33332 0.66668 0.00000 1.00000
  N1 N 0.60241 0.94289 0.17133 1.00000
  N2 N 0.71668 0.71668 0.82863 1.00000
  N3 N 0.39759 0.05711 0.82867 1.00000
  N4 N 0.94289 0.60241 0.17133 1.00000
  N5 N 0.28332 0.28332 0.17137 1.00000
  N6 N 0.05711 0.39759 0.82867 1.00000
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