导航

HEAS Data Platform · 材料科学计算数据库

K2Pr3TlSe6

Alexandria ALEX

Alex-ID: agm033158167 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
K2Pr3TlSe6
Alex-ID
agm033158167
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
383.71
ų
晶胞参数 a
10.2133
Å
晶胞参数 b
10.2133
Å
晶胞参数 c
9.2197
Å
α 角
72.85
°
β 角
107.15
°
γ 角
155.26
°

组成

元素组成（原子分数）
组成信息
化学式
K2Pr3TlSe6
K
2.00 · 16.7%
Pr
3.00 · 25.0%
Tl
1.00 · 8.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0006
eV/atom
形成能
-1.6220
eV/atom
校正后总能量
-59.3295
eV
原始总能量
-59.3295
eV

电子结构

间接带隙
1.7649
eV
直接带隙
1.9743
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

K2Pr3TlSe6

计算时间

2025-03-29 07:36:44

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: agm033158167).

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 agm033158167
data_agm033158167
_cell_length_a     10.21328
_cell_length_b     10.21328
_cell_length_c     9.21974
_cell_angle_alpha  72.84684
_cell_angle_beta   107.15316
_cell_angle_gamma  155.25886
_cell_volume       383.71332
_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 0.16558 0.83442 0.33070 1.00000
  K2 K 0.83442 0.16558 0.66930 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.16626 0.83374 0.83344 1.00000
  Pr3 Pr 0.83374 0.16626 0.16656 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.67491 0.32509 0.06209 1.00000
  Se2 Se 0.34180 0.65820 0.39599 1.00000
  Se3 Se 0.32509 0.67491 0.93791 1.00000
  Se4 Se 0.00845 0.99155 0.72939 1.00000
  Se5 Se 0.99155 0.00845 0.27061 1.00000
  Se6 Se 0.65820 0.34180 0.60401 1.00000
获取直接链接