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K2Rb(ErSe2)3

Alexandria ALEX

Alex-ID: agm040843492 · 空间群: C2/m (#12)

基础信息

化学式
K2Rb(ErSe2)3
Alex-ID
agm040843492
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
355.69
ų
晶胞参数 a
10.0865
Å
晶胞参数 b
10.0865
Å
晶胞参数 c
9.1702
Å
α 角
70.14
°
β 角
109.86
°
γ 角
156.01
°

组成

元素组成(原子分数)
组成信息
化学式
K2Rb(ErSe2)3
K
2.00 · 16.7%
Rb
1.00 · 8.3%
Er
3.00 · 25.0%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0026
eV/atom
形成能
-1.7424
eV/atom
校正后总能量
-58.7131
eV
原始总能量
-58.7131
eV

电子结构

间接带隙
1.9760
eV
直接带隙
2.1162
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

RbErSe2 KErSe2

计算时间

2025-01-02 14:50:25

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: agm040843492).

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 agm040843492
data_agm040843492
_cell_length_a     10.08655
_cell_length_b     10.08655
_cell_length_c     9.17020
_cell_angle_alpha  70.14284
_cell_angle_beta   109.85716
_cell_angle_gamma  156.01149
_cell_volume       355.69479
_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 0.16705 0.83295 0.33339 1.00000
  K2 K 0.83295 0.16705 0.66661 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.16694 0.83306 0.83198 1.00000
  Er3 Er 0.83306 0.16694 0.16802 1.00000
  Se1 Se 0.67839 0.32161 0.05591 1.00000
  Se2 Se 0.34385 0.65615 0.39095 1.00000
  Se3 Se 0.32161 0.67839 0.94409 1.00000
  Se4 Se 0.01127 0.98873 0.72002 1.00000
  Se5 Se 0.98873 0.01127 0.27998 1.00000
  Se6 Se 0.65615 0.34385 0.60905 1.00000
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