K3AgN2

Alexandria ALEX

Alex-ID: agm071018976 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

K3AgN2

Alex-ID

agm071018976

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

1,390.75

Å³

晶胞参数 a

11.1622

晶胞参数 b

11.1622

晶胞参数 c

11.1622

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K3AgN2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.2389

eV/atom

形成能

0.0390

eV/atom

校正后总能量

-87.3154

原始总能量

-87.3154

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

26.3489

总磁矩

2.9047

μB

其他信息

原型 ID

AB2C3_752_spg212

分解产物

K K2Ag3 KN3

计算时间

2024-08-07 04:28:26.681134

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: agm071018976).

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 agm071018976
data_agm071018976
_cell_length_a     11.16221
_cell_length_b     11.16221
_cell_length_c     11.16221
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1390.75388
_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 0.12500 0.68834 0.56166 1.00000
  K2 K 0.37500 0.31166 0.06166 1.00000
  K3 K 0.87500 0.18834 0.93834 1.00000
  K4 K 0.62500 0.81166 0.43834 1.00000
  K5 K 0.56166 0.12500 0.68834 1.00000
  K6 K 0.06166 0.37500 0.31166 1.00000
  K7 K 0.93834 0.87500 0.18834 1.00000
  K8 K 0.43834 0.62500 0.81166 1.00000
  K9 K 0.68834 0.56166 0.12500 1.00000
  K10 K 0.31166 0.06166 0.37500 1.00000
  K11 K 0.18834 0.93834 0.87500 1.00000
  K12 K 0.81166 0.43834 0.62500 1.00000
  Ag1 Ag 0.12500 0.12500 0.12500 1.00000
  Ag2 Ag 0.37500 0.87500 0.62500 1.00000
  Ag3 Ag 0.87500 0.62500 0.37500 1.00000
  Ag4 Ag 0.62500 0.37500 0.87500 1.00000
  N1 N 0.59513 0.59513 0.59513 1.00000
  N2 N 0.90487 0.40487 0.09513 1.00000
  N3 N 0.40487 0.09513 0.90487 1.00000
  N4 N 0.09513 0.90487 0.40487 1.00000
  N5 N 0.84513 0.34513 0.15487 1.00000
  N6 N 0.65487 0.65487 0.65487 1.00000
  N7 N 0.34513 0.15487 0.84513 1.00000
  N8 N 0.15487 0.84513 0.34513 1.00000

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