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KSm2Cl8

Alexandria ALEX

Alex-ID: agm006006166 · 空间群: C2/m (#12)

基础信息

化学式
KSm2Cl8
Alex-ID
agm006006166
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
381.88
ų
晶胞参数 a
8.0174
Å
晶胞参数 b
7.1490
Å
晶胞参数 c
7.1490
Å
α 角
73.15
°
β 角
79.48
°
γ 角
79.48
°

组成

元素组成(原子分数)
组成信息
化学式
KSm2Cl8
K
1.00 · 9.1%
Sm
2.00 · 18.2%
Cl
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1027
eV/atom
形成能
-2.3676
eV/atom
校正后总能量
-46.6241
eV
原始总能量
-46.6241
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0145
eV
费米能级态密度
5.4181
总磁矩
1.0856
μB

其他信息

原型 ID

AB2C8_466_spg12

分解产物

SmCl4 KSm2Cl7 KCl7

计算时间

2023-09-25 19:57:28

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: agm006006166).

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 agm006006166
data_agm006006166
_cell_length_a     8.01739
_cell_length_b     7.14896
_cell_length_c     7.14897
_cell_angle_alpha  73.14656
_cell_angle_beta   79.47730
_cell_angle_gamma  79.47729
_cell_volume       381.87742
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.45993 0.32259 0.32259 1.00000
  Sm2 Sm 0.54007 0.67741 0.67741 1.00000
  Cl1 Cl 0.32513 0.65319 0.04115 1.00000
  Cl2 Cl 0.67487 0.95885 0.34681 1.00000
  Cl3 Cl 0.20360 0.20583 0.20583 1.00000
  Cl4 Cl 0.79640 0.79417 0.79417 1.00000
  Cl5 Cl 0.32513 0.04115 0.65319 1.00000
  Cl6 Cl 0.67487 0.34681 0.95885 1.00000
  Cl7 Cl 0.71858 0.44235 0.44235 1.00000
  Cl8 Cl 0.28142 0.55765 0.55765 1.00000
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