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K4ScS8

Alexandria ALEX

Alex-ID: agm097705996 · 空间群: P1 (#1)

基础信息

化学式
K4ScS8
Alex-ID
agm097705996
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
369.58
ų
晶胞参数 a
5.1242
Å
晶胞参数 b
8.5577
Å
晶胞参数 c
10.7567
Å
α 角
126.45
°
β 角
82.70
°
γ 角
103.05
°

组成

元素组成(原子分数)
组成信息
化学式
K4ScS8
K
4.00 · 30.8%
Sc
1.00 · 7.7%
S
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.1018
eV/atom
形成能
-1.3141
eV/atom
校正后总能量
-60.8432
eV
原始总能量
-55.5355
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0942
eV
费米能级态密度
6.3310
总磁矩
0.4750
μB

其他信息

原型 ID

AB4C8_1408_spg1

分解产物

K2S3 KScS2 KS3

计算时间

2025-06-22 15:54:01

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: agm097705996).

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 agm097705996
data_agm097705996
_cell_length_a     5.12422
_cell_length_b     8.55766
_cell_length_c     10.75665
_cell_angle_alpha  126.45461
_cell_angle_beta   82.69789
_cell_angle_gamma  103.04973
_cell_volume       369.58315
_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 0.75250 0.91623 0.21107 1.00000
  K2 K 0.22484 0.18717 0.67843 1.00000
  K3 K 0.16682 0.51864 0.25809 1.00000
  K4 K 0.77893 0.55203 0.57568 1.00000
  Sc1 Sc 0.44172 0.98192 0.91807 1.00000
  S1 S 0.53458 0.24172 0.22143 1.00000
  S2 S 0.94951 0.06491 0.92639 1.00000
  S3 S 0.66840 0.86462 0.48854 1.00000
  S4 S 0.45266 0.66538 0.89160 1.00000
  S5 S 0.79042 0.28816 0.95307 1.00000
  S6 S 0.29124 0.20044 0.37297 1.00000
  S7 S 0.07058 0.70831 0.88554 1.00000
  S8 S 0.37779 0.81046 0.61912 1.00000
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