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K3Ta2AsSe11

Alexandria ALEX

Alex-ID: agm003242577 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式
K3Ta2AsSe11
Alex-ID
agm003242577
元素数
4
位点数
34
空间群
Cc (#9)
晶系
monoclinic
体积
1,018.33
ų
晶胞参数 a
10.1659
Å
晶胞参数 b
10.1659
Å
晶胞参数 c
10.0599
Å
α 角
83.10
°
β 角
83.10
°
γ 角
82.89
°

组成

元素组成（原子分数）
组成信息
化学式
K3Ta2AsSe11
K
6.00 · 17.6%
Ta
4.00 · 11.8%
As
2.00 · 5.9%
Se
22.00 · 64.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.7281
eV/atom
校正后总能量
-164.8899
eV
原始总能量
-164.8899
eV

电子结构

间接带隙
1.2054
eV
直接带隙
1.2425
eV
费米能级态密度
-0.0160
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D11_4_spg9

分解产物

K3Ta2AsSe11

计算时间

2021-12-17 00:33:55.076995

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: agm003242577).

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 agm003242577
data_agm003242577
_cell_length_a     10.16590
_cell_length_b     10.16590
_cell_length_c     10.05985
_cell_angle_alpha  83.10351
_cell_angle_beta   83.10351
_cell_angle_gamma  82.89134
_cell_volume       1018.32615
_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 0.66528 0.80099 0.91694 1.00000
  K2 K 0.43849 0.26567 0.15926 1.00000
  K3 K 0.80099 0.66528 0.41694 1.00000
  K4 K 0.90308 0.05003 0.26174 1.00000
  K5 K 0.26567 0.43849 0.65926 1.00000
  K6 K 0.05003 0.90308 0.76174 1.00000
  Ta1 Ta 0.82197 0.41385 0.83013 1.00000
  Ta2 Ta 0.70655 0.16157 0.64680 1.00000
  Ta3 Ta 0.41385 0.82197 0.33013 1.00000
  Ta4 Ta 0.16157 0.70655 0.14680 1.00000
  As1 As 0.03894 0.35538 0.09982 1.00000
  As2 As 0.35538 0.03894 0.59982 1.00000
  Se1 Se 0.19635 0.50683 0.99342 1.00000
  Se2 Se 0.80923 0.31320 0.43739 1.00000
  Se3 Se 0.63672 0.44119 0.66641 1.00000
  Se4 Se 0.94342 0.78806 0.08966 1.00000
  Se5 Se 0.78806 0.94342 0.58966 1.00000
  Se6 Se 0.44988 0.81125 0.58646 1.00000
  Se7 Se 0.60063 0.93688 0.24359 1.00000
  Se8 Se 0.93906 0.26526 0.62604 1.00000
  Se9 Se 0.26526 0.93906 0.12604 1.00000
  Se10 Se 0.31320 0.80923 0.93739 1.00000
  Se11 Se 0.81125 0.44988 0.08646 1.00000
  Se12 Se 0.57123 0.49477 0.89179 1.00000
  Se13 Se 0.23191 0.02569 0.40443 1.00000
  Se14 Se 0.02569 0.23191 0.90443 1.00000
  Se15 Se 0.14715 0.74108 0.40441 1.00000
  Se16 Se 0.13012 0.51983 0.34370 1.00000
  Se17 Se 0.44119 0.63672 0.16641 1.00000
  Se18 Se 0.51983 0.13012 0.84370 1.00000
  Se19 Se 0.50683 0.19635 0.49342 1.00000
  Se20 Se 0.93688 0.60063 0.74359 1.00000
  Se21 Se 0.74108 0.14715 0.90441 1.00000
  Se22 Se 0.49477 0.57123 0.39179 1.00000
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