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K4ThS8

Alexandria ALEX

Alex-ID: agm097703239 · 空间群: P1 (#1)

基础信息

化学式
K4ThS8
Alex-ID
agm097703239
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
481.74
ų
晶胞参数 a
5.7067
Å
晶胞参数 b
10.6104
Å
晶胞参数 c
9.8359
Å
α 角
56.59
°
β 角
80.70
°
γ 角
93.84
°

组成

元素组成(原子分数)
组成信息
化学式
K4ThS8
K
4.00 · 30.8%
Th
1.00 · 7.7%
S
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.1181
eV/atom
形成能
-1.4020
eV/atom
校正后总能量
-63.0768
eV
原始总能量
-57.7691
eV

电子结构

间接带隙
1.8345
eV
直接带隙
1.9562
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1365_spg1

分解产物

K2S3 K2ThS3 KS3

计算时间

2025-06-19 13:55:57

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: agm097703239).

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 agm097703239
data_agm097703239
_cell_length_a     5.70673
_cell_length_b     10.61043
_cell_length_c     9.83588
_cell_angle_alpha  56.58849
_cell_angle_beta   80.70222
_cell_angle_gamma  93.84334
_cell_volume       481.73653
_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 0.93075 0.18258 0.05379 1.00000
  K2 K 0.66087 0.49694 0.17343 1.00000
  K3 K 0.05584 0.38366 0.55699 1.00000
  K4 K 0.22532 0.01346 0.51085 1.00000
  Th1 Th 0.44396 0.95857 0.94419 1.00000
  S1 S 0.38234 0.02083 0.19193 1.00000
  S2 S 0.19250 0.64998 0.13530 1.00000
  S3 S 0.80464 0.84146 0.83360 1.00000
  S4 S 0.54985 0.21494 0.58952 1.00000
  S5 S 0.39416 0.69733 0.26836 1.00000
  S6 S 0.41469 0.25383 0.11999 1.00000
  S7 S 0.47861 0.27895 0.75968 1.00000
  S8 S 0.96649 0.00748 0.86237 1.00000
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