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KNa2SmCl6

Alexandria ALEX

Alex-ID: agm060149702 · 空间群: R-3 (#148)

基础信息

化学式
KNa2SmCl6
Alex-ID
agm060149702
元素数
4
位点数
10
空间群
R-3 (#148)
晶系
trigonal
体积
326.81
ų
晶胞参数 a
8.5180
Å
晶胞参数 b
8.5180
Å
晶胞参数 c
8.5180
Å
α 角
49.34
°
β 角
49.34
°
γ 角
49.34
°

组成

元素组成(原子分数)
组成信息
化学式
KNa2SmCl6
K
1.00 · 10.0%
Na
2.00 · 20.0%
Sm
1.00 · 10.0%
Cl
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0057
eV/atom
形成能
-2.3995
eV/atom
校正后总能量
-39.9818
eV
原始总能量
-39.9818
eV

电子结构

间接带隙
5.3556
eV
直接带隙
5.3972
eV
费米能级态密度
0.0000
总磁矩
-0.0002
μB

其他信息

原型 ID

ABC2D6_230_spg1

分解产物

KSm2Cl7 K2SmCl5 NaCl

计算时间

2024-12-31 11:34:23

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: agm060149702).

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 agm060149702
data_agm060149702
_cell_length_a     8.51801
_cell_length_b     8.51801
_cell_length_c     8.51801
_cell_angle_alpha  49.34019
_cell_angle_beta   49.34019
_cell_angle_gamma  49.34019
_cell_volume       326.80913
_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 0.50000 0.50000 1.00000
  Na1 Na 0.32071 0.32071 0.32071 1.00000
  Na2 Na 0.67929 0.67929 0.67929 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.62416 0.26397 0.91224 1.00000
  Cl2 Cl 0.26397 0.91224 0.62416 1.00000
  Cl3 Cl 0.91224 0.62416 0.26397 1.00000
  Cl4 Cl 0.73603 0.08776 0.37584 1.00000
  Cl5 Cl 0.08776 0.37584 0.73603 1.00000
  Cl6 Cl 0.37584 0.73603 0.08776 1.00000
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