导航

HEAS Data Platform · 材料科学计算数据库

K4Np3VSe8

Alexandria ALEX

Alex-ID: agm004723971 · 空间群: R-3m (#166)

基础信息

化学式
K4Np3VSe8
Alex-ID
agm004723971
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
458.29
ų
晶胞参数 a
8.2904
Å
晶胞参数 b
9.0665
Å
晶胞参数 c
8.2907
Å
α 角
117.22
°
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
K4Np3VSe8
K
4.00 · 25.0%
Np
3.00 · 18.8%
V
1.00 · 6.3%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0269
eV/atom
形成能
-1.1574
eV/atom
校正后总能量
-98.7928
eV
原始总能量
-98.7928
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
32.2142
总磁矩
14.0000
μB

其他信息

原型 ID

AB3C4D8_65_spg12

分解产物

K(V3Se4)4 KNpSe2 K2NpSe3 V9Se8

计算时间

2023-02-04 15:08:22.854782

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: agm004723971).

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 agm004723971
data_agm004723971
_cell_length_a     8.29038
_cell_length_b     9.06646
_cell_length_c     8.29075
_cell_angle_alpha  117.21789
_cell_angle_beta   119.99854
_cell_angle_gamma  90.00000
_cell_volume       458.28554
_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
  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
  V1 V 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.22561 0.69941 0.97386 1.00000
  Se2 Se 0.22566 0.69948 0.45133 1.00000
  Se3 Se 0.26344 0.29038 0.52689 1.00000
  Se4 Se 0.74826 0.69941 0.97386 1.00000
  Se5 Se 0.25174 0.30059 0.02614 1.00000
  Se6 Se 0.73656 0.70962 0.47311 1.00000
  Se7 Se 0.77434 0.30052 0.54867 1.00000
  Se8 Se 0.77439 0.30059 0.02614 1.00000
获取直接链接