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K2Ta(AsS3)2

Alexandria ALEX

Alex-ID: agm004578465 · 空间群: C2/m (#12)

基础信息

化学式
K2Ta(AsS3)2
Alex-ID
agm004578465
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
274.93
ų
晶胞参数 a
6.9796
Å
晶胞参数 b
6.2143
Å
晶胞参数 c
7.9845
Å
α 角
103.49
°
β 角
90.00
°
γ 角
124.16
°

组成

元素组成(原子分数)
组成信息
化学式
K2Ta(AsS3)2
K
2.00 · 18.2%
Ta
1.00 · 9.1%
As
2.00 · 18.2%
S
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.1357
eV/atom
形成能
-1.0042
eV/atom
校正后总能量
-59.1668
eV
原始总能量
-55.1860
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1407
eV
费米能级态密度
3.2083
总磁矩
0.3928
μB

其他信息

原型 ID

AB2C2D6_274_spg12

分解产物

KTaS3 K2As4S7 K3TaS4 AsS

计算时间

2022-06-25 00:18:44.804692

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: agm004578465).

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 agm004578465
data_agm004578465
_cell_length_a     6.97963
_cell_length_b     6.21433
_cell_length_c     7.98453
_cell_angle_alpha  103.48947
_cell_angle_beta   90.00000
_cell_angle_gamma  124.16479
_cell_volume       274.92980
_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 0.68922 0.37845 0.10328 1.00000
  K2 K 0.31078 0.62155 0.89672 1.00000
  Ta1 Ta 0.50000 0.00000 0.50000 1.00000
  As1 As 0.90145 0.80289 0.75863 1.00000
  As2 As 0.09855 0.19711 0.24137 1.00000
  S1 S 0.73853 0.47705 0.50495 1.00000
  S2 S 0.21830 0.91855 0.25988 1.00000
  S3 S 0.29975 0.08145 0.74012 1.00000
  S4 S 0.78170 0.08145 0.74012 1.00000
  S5 S 0.70025 0.91855 0.25988 1.00000
  S6 S 0.26147 0.52295 0.49505 1.00000
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