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K(CeS2)4

Alexandria ALEX

Alex-ID: agm097397757 · 空间群: Amm2 (#38)

基础信息

化学式
K(CeS2)4
Alex-ID
agm097397757
元素数
3
位点数
13
空间群
Amm2 (#38)
晶系
orthorhombic
体积
353.62
ų
晶胞参数 a
9.8157
Å
晶胞参数 b
9.8157
Å
晶胞参数 c
3.9343
Å
α 角
90.00
°
β 角
90.00
°
γ 角
111.11
°

组成

元素组成(原子分数)
组成信息
化学式
K(CeS2)4
K
1.00 · 7.7%
Ce
4.00 · 30.8%
S
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.1007
eV/atom
形成能
-2.1092
eV/atom
校正后总能量
-85.2772
eV
原始总能量
-79.9695
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0091
eV
费米能级态密度
11.1709
总磁矩
1.3084
μB

其他信息

原型 ID

AB4C8_1220_spg6

分解产物

CeS2 K(CeS2)3

计算时间

2025-06-19 12:09:23

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: agm097397757).

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 agm097397757
data_agm097397757
_cell_length_a     9.81568
_cell_length_b     9.81568
_cell_length_c     3.93426
_cell_angle_alpha  89.99727
_cell_angle_beta   90.00273
_cell_angle_gamma  111.10782
_cell_volume       353.62359
_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 0.01498 0.98502 0.53774 1.00000
  Ce1 Ce 0.17428 0.44785 0.54046 1.00000
  Ce2 Ce 0.82994 0.53730 0.04047 1.00000
  Ce3 Ce 0.55215 0.82572 0.54046 1.00000
  Ce4 Ce 0.46270 0.17006 0.04047 1.00000
  S1 S 0.02398 0.65111 0.54048 1.00000
  S2 S 0.35541 0.64459 0.04056 1.00000
  S3 S 0.62198 0.37802 0.54059 1.00000
  S4 S 0.65524 0.03664 0.04062 1.00000
  S5 S 0.23239 0.25801 0.03983 1.00000
  S6 S 0.34889 0.97602 0.54048 1.00000
  S7 S 0.74199 0.76761 0.03983 1.00000
  S8 S 0.96336 0.34476 0.04062 1.00000
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