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K2Na2Sr5

Alexandria ALEX

Alex-ID: agm009197754 · 空间群: Cmce (#64)

基础信息

化学式
K2Na2Sr5
Alex-ID
agm009197754
元素数
3
位点数
18
空间群
Cmce (#64)
晶系
orthorhombic
体积
994.89
ų
晶胞参数 a
11.3328
Å
晶胞参数 b
11.3328
Å
晶胞参数 c
9.5808
Å
α 角
90.00
°
β 角
90.00
°
γ 角
126.05
°

组成

元素组成(原子分数)
组成信息
化学式
K2Na2Sr5
K
4.00 · 22.2%
Na
4.00 · 22.2%
Sr
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1910
eV/atom
形成能
0.1905
eV/atom
校正后总能量
-23.1514
eV
原始总能量
-23.1514
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0057
eV
费米能级态密度
16.3157
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1014_spg15

分解产物

K KNa2 Sr

计算时间

2024-07-11 00:39:42.698208

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: agm009197754).

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 agm009197754
data_agm009197754
_cell_length_a     11.33278
_cell_length_b     11.33278
_cell_length_c     9.58078
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  126.04639
_cell_volume       994.89190
_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 0.87024 0.87024 0.87964 1.00000
  K2 K 0.12976 0.12976 0.12036 1.00000
  K3 K 0.62976 0.62976 0.37964 1.00000
  K4 K 0.37024 0.37024 0.62036 1.00000
  Na1 Na 0.20923 0.79077 0.50000 1.00000
  Na2 Na 0.70923 0.29077 0.00000 1.00000
  Na3 Na 0.79077 0.20923 0.50000 1.00000
  Na4 Na 0.29077 0.70923 0.00000 1.00000
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Sr2 Sr 0.50000 0.50000 0.00000 1.00000
  Sr3 Sr 0.84217 0.54035 0.67610 1.00000
  Sr4 Sr 0.45965 0.15783 0.32390 1.00000
  Sr5 Sr 0.95965 0.65783 0.17610 1.00000
  Sr6 Sr 0.34217 0.04035 0.82390 1.00000
  Sr7 Sr 0.15783 0.45965 0.32390 1.00000
  Sr8 Sr 0.54035 0.84217 0.67610 1.00000
  Sr9 Sr 0.04035 0.34217 0.82390 1.00000
  Sr10 Sr 0.65783 0.95965 0.17610 1.00000
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