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K4ZrNp3S8

Alexandria ALEX

Alex-ID: agm004729367 · 空间群: R-3m (#166)

基础信息

化学式
K4ZrNp3S8
Alex-ID
agm004729367
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
410.13
ų
晶胞参数 a
8.0041
Å
晶胞参数 b
8.7187
Å
晶胞参数 c
8.0036
Å
α 角
117.33
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K4ZrNp3S8
K
4.00 · 25.0%
Zr
1.00 · 6.3%
Np
3.00 · 18.8%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0140
eV/atom
形成能
-1.7499
eV/atom
校正后总能量
-112.7968
eV
原始总能量
-107.4891
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0045
eV
费米能级态密度
30.9618
总磁矩
13.0126
μB

其他信息

原型 ID

AB3C4D8_65_spg12

分解产物

KNpS2 K2ZrS3 ZrS

计算时间

2023-02-12 08:00:23.188053

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: agm004729367).

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 agm004729367
data_agm004729367
_cell_length_a     8.00407
_cell_length_b     8.71874
_cell_length_c     8.00360
_cell_angle_alpha  117.32999
_cell_angle_beta   120.00197
_cell_angle_gamma  90.00000
_cell_volume       410.12713
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  S1 S 0.22742 0.70030 0.97287 1.00000
  S2 S 0.22744 0.70029 0.45488 1.00000
  S3 S 0.26530 0.29593 0.53059 1.00000
  S4 S 0.74545 0.70030 0.97287 1.00000
  S5 S 0.25455 0.29970 0.02713 1.00000
  S6 S 0.73470 0.70407 0.46941 1.00000
  S7 S 0.77256 0.29971 0.54512 1.00000
  S8 S 0.77258 0.29970 0.02713 1.00000
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