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K2Np(ZnTe2)2

Alexandria ALEX

Alex-ID: agm004560281 · 空间群: C2/m (#12)

基础信息

化学式
K2Np(ZnTe2)2
Alex-ID
agm004560281
元素数
4
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
298.87
ų
晶胞参数 a
4.5373
Å
晶胞参数 b
8.4688
Å
晶胞参数 c
8.4763
Å
α 角
107.09
°
β 角
105.52
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K2Np(ZnTe2)2
K
2.00 · 22.2%
Np
1.00 · 11.1%
Zn
2.00 · 22.2%
Te
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0851
eV/atom
形成能
-0.6585
eV/atom
校正后总能量
-36.1949
eV
原始总能量
-36.1949
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
10.2358
总磁矩
4.7040
μB

其他信息

原型 ID

AB2C2D4_0_spg12

分解产物

K2ZnTe2 KNpTe2 NpZn12 ZnTe

计算时间

2022-06-19 15:34:44.096238

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: agm004560281).

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 agm004560281
data_agm004560281
_cell_length_a     4.53729
_cell_length_b     8.46876
_cell_length_c     8.47626
_cell_angle_alpha  107.08655
_cell_angle_beta   105.52429
_cell_angle_gamma  90.00000
_cell_volume       298.87264
_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 0.12950 0.55749 0.25899 1.00000
  K2 K 0.87050 0.44251 0.74101 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.66818 0.98886 0.33635 1.00000
  Zn2 Zn 0.33182 0.01114 0.66365 1.00000
  Te1 Te 0.20724 0.17907 0.41448 1.00000
  Te2 Te 0.79276 0.82093 0.58552 1.00000
  Te3 Te 0.51529 0.75049 0.03058 1.00000
  Te4 Te 0.48471 0.24951 0.96942 1.00000
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