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K5ThS5

Alexandria ALEX

Alex-ID: agm003673481 · 空间群: C2/m (#12)

基础信息

化学式
K5ThS5
Alex-ID
agm003673481
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
371.36
ų
晶胞参数 a
6.0234
Å
晶胞参数 b
7.9890
Å
晶胞参数 c
8.7876
Å
α 角
107.12
°
β 角
90.00
°
γ 角
112.15
°

组成

元素组成(原子分数)
组成信息
化学式
K5ThS5
K
5.00 · 45.5%
Th
1.00 · 9.1%
S
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.1147
eV/atom
形成能
-1.5852
eV/atom
校正后总能量
-51.0078
eV
原始总能量
-47.6905
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
12.2328
总磁矩
1.2099
μB

其他信息

原型 ID

AB5C5_0_spg12

分解产物

K2S K2ThS3 KS

计算时间

2022-04-09 17:57:00.354268

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: agm003673481).

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 agm003673481
data_agm003673481
_cell_length_a     6.02337
_cell_length_b     7.98901
_cell_length_c     8.78760
_cell_angle_alpha  107.11846
_cell_angle_beta   90.00000
_cell_angle_gamma  112.14663
_cell_volume       371.36355
_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 0.69749 0.39498 0.32117 1.00000
  K2 K 0.67980 0.35960 0.85770 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.32020 0.64040 0.14230 1.00000
  K5 K 0.30251 0.60502 0.67883 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  S1 S 0.86580 0.73160 0.15696 1.00000
  S2 S 0.85699 0.71398 0.70330 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.14301 0.28602 0.29670 1.00000
  S5 S 0.13420 0.26840 0.84304 1.00000
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