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K3Ac3ThSe8

Alexandria ALEX

Alex-ID: agm004692016 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
K3Ac3ThSe8
Alex-ID
agm004692016
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
554.17
ų
晶胞参数 a
9.0736
Å
晶胞参数 b
9.0731
Å
晶胞参数 c
9.3752
Å
α 角
118.96
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
K3Ac3ThSe8
K
3.00 · 20.0%
Ac
3.00 · 20.0%
Th
1.00 · 6.7%
Se
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0181
eV/atom
形成能
-1.7980
eV/atom
校正后总能量
-77.9489
eV
原始总能量
-77.9489
eV

电子结构

间接带隙
2.4773
eV
直接带隙
2.5017
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3D8_3_spg12

分解产物

Ac2ThSe5 KAcSe2 K2ThSe3

计算时间

2023-02-08 14:00:19.996929

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: agm004692016).

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 agm004692016
data_agm004692016
_cell_length_a     9.07359
_cell_length_b     9.07312
_cell_length_c     9.37523
_cell_angle_alpha  118.96045
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00171
_cell_volume       554.16677
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.26074 0.52149 0.28238 1.00000
  Se2 Se 0.73926 0.47851 0.71762 1.00000
  Se3 Se 0.77402 0.54805 0.29447 1.00000
  Se4 Se 0.22598 0.45195 0.70553 1.00000
  Se5 Se 0.77403 0.02028 0.29447 1.00000
  Se6 Se 0.22597 0.97972 0.70553 1.00000
  Se7 Se 0.24625 0.02028 0.29447 1.00000
  Se8 Se 0.75375 0.97972 0.70553 1.00000
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