K4Sr(NbSe4)2

Alexandria ALEX

Alex-ID: agm020161453 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

K4Sr(NbSe4)2

Alex-ID

agm020161453

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

989.74

Å³

晶胞参数 a

9.5655

晶胞参数 b

10.4833

晶胞参数 c

12.1005

α 角

115.11

β 角

113.13

γ 角

90.06

组成

元素组成（原子分数）

组成信息

化学式

K4Sr(NbSe4)2

8.00 · 26.7%

2.00 · 6.7%

4.00 · 13.3%

16.00 · 53.3%

能量与稳定性

凸包上方能量

0.0156

eV/atom

形成能

-1.1790

eV/atom

校正后总能量

-143.6954

原始总能量

-143.6954

电子结构

间接带隙

1.7384

直接带隙

1.7384

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D8_38_spg72

分解产物

NbSe3 K3NbSe4 SrSe NbSe2

计算时间

2025-02-27 10:58:00

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: agm020161453).

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 agm020161453
data_agm020161453
_cell_length_a     9.56547
_cell_length_b     10.48331
_cell_length_c     12.10047
_cell_angle_alpha  115.10516
_cell_angle_beta   113.12951
_cell_angle_gamma  90.06355
_cell_volume       989.73779
_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 0.74280 0.99733 0.49433 1.00000
  K2 K 0.24668 0.50199 0.50350 1.00000
  K3 K 0.30689 0.41881 0.84815 1.00000
  K4 K 0.69311 0.58119 0.15185 1.00000
  K5 K 0.25720 0.00267 0.50567 1.00000
  K6 K 0.54014 0.91747 0.84691 1.00000
  K7 K 0.45986 0.08253 0.15309 1.00000
  K8 K 0.75332 0.49801 0.49650 1.00000
  Sr1 Sr 0.00248 0.25007 0.00023 1.00000
  Sr2 Sr 0.99752 0.74993 0.99977 1.00000
  Nb1 Nb 0.06731 0.86823 0.73848 1.00000
  Nb2 Nb 0.93269 0.13177 0.26152 1.00000
  Nb3 Nb 0.32859 0.63175 0.26043 1.00000
  Nb4 Nb 0.67141 0.36825 0.73957 1.00000
  Se1 Se 0.38907 0.77795 0.17016 1.00000
  Se2 Se 0.03324 0.24727 0.50538 1.00000
  Se3 Se 0.14257 0.09565 0.19404 1.00000
  Se4 Se 0.60804 0.60081 0.83637 1.00000
  Se5 Se 0.77097 0.89977 0.16404 1.00000
  Se6 Se 0.52828 0.25182 0.49571 1.00000
  Se7 Se 0.96676 0.75273 0.49462 1.00000
  Se8 Se 0.39196 0.39919 0.16363 1.00000
  Se9 Se 0.47172 0.74818 0.50429 1.00000
  Se10 Se 0.22903 0.10023 0.83596 1.00000
  Se11 Se 0.85743 0.90435 0.80596 1.00000
  Se12 Se 0.21580 0.71977 0.82629 1.00000
  Se13 Se 0.78420 0.28023 0.17371 1.00000
  Se14 Se 0.94813 0.40362 0.80568 1.00000
  Se15 Se 0.61093 0.22204 0.82984 1.00000
  Se16 Se 0.05187 0.59638 0.19432 1.00000

获取直接链接