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K2LiH2(SeO3)2

Alexandria ALEX

Alex-ID: agm005237904 · 空间群: P1 (#1)

基础信息

化学式
K2LiH2(SeO3)2
Alex-ID
agm005237904
元素数
5
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
231.78
ų
晶胞参数 a
5.7329
Å
晶胞参数 b
6.4937
Å
晶胞参数 c
8.2584
Å
α 角
121.53
°
β 角
116.35
°
γ 角
83.70
°

组成

元素组成(原子分数)
组成信息
化学式
K2LiH2(SeO3)2
K
2.00 · 15.4%
Li
1.00 · 7.7%
H
2.00 · 15.4%
Se
2.00 · 15.4%
O
6.00 · 46.2%

能量与稳定性

凸包上方能量
0.1277
eV/atom
形成能
-1.5667
eV/atom
校正后总能量
-67.6949
eV
原始总能量
-63.4812
eV

电子结构

间接带隙
0.8382
eV
直接带隙
0.9254
eV
费米能级态密度
-0.1325
总磁矩
1.0000
μB

其他信息

原型 ID

AB2C2D2E6_20_spg1

分解产物

K2Se2O5 Li2SeO3 K2SeO3 H2O Se

计算时间

2023-05-06 15:16:54.129583

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: agm005237904).

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 agm005237904
data_agm005237904
_cell_length_a     5.73287
_cell_length_b     6.49371
_cell_length_c     8.25842
_cell_angle_alpha  121.53477
_cell_angle_beta   116.34632
_cell_angle_gamma  83.70319
_cell_volume       231.78406
_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 0.18365 0.70119 0.09412 1.00000
  K2 K 0.67845 0.24005 0.00597 1.00000
  Li1 Li 0.75029 0.00040 0.31115 1.00000
  H1 H 0.24157 0.16445 0.03871 1.00000
  H2 H 0.63437 0.67267 0.93694 1.00000
  Se1 Se 0.34666 0.35402 0.46072 1.00000
  Se2 Se 0.95133 0.86556 0.67032 1.00000
  O1 O 0.13598 0.17876 0.90866 1.00000
  O2 O 0.65665 0.67823 0.06314 1.00000
  O3 O 0.05151 0.18577 0.35388 1.00000
  O4 O 0.81857 0.78179 0.77672 1.00000
  O5 O 0.45037 0.19827 0.26489 1.00000
  O6 O 0.71308 0.95799 0.52220 1.00000
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