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K2O

Alexandria ALEX

Alex-ID: agm002176597 · 空间群: C2/m (#12)

基础信息

化学式
K2O
Alex-ID
agm002176597
元素数
2
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
163.03
ų
晶胞参数 a
4.2861
Å
晶胞参数 b
4.2861
Å
晶胞参数 c
10.5093
Å
α 角
91.05
°
β 角
100.73
°
γ 角
119.90
°

组成

元素组成(原子分数)
组成信息
化学式
K2O
K
4.00 · 66.7%
O
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0388
eV/atom
形成能
-1.2163
eV/atom
校正后总能量
-21.6228
eV
原始总能量
-20.2183
eV

电子结构

间接带隙
0.6376
eV
直接带隙
0.8329
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_226_spg166

分解产物

K2O

计算时间

2018-05-25 20:44:03

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: agm002176597).

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 agm002176597
data_agm002176597
_cell_length_a     4.28614
_cell_length_b     4.28614
_cell_length_c     10.50927
_cell_angle_alpha  91.05248
_cell_angle_beta   100.72781
_cell_angle_gamma  119.90438
_cell_volume       163.02914
_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 0.80046 0.88665 0.68711 1.00000
  K2 K 0.39881 0.70399 0.10279 1.00000
  K3 K 0.60119 0.29601 0.89721 1.00000
  K4 K 0.19954 0.11335 0.31289 1.00000
  O1 O 0.79520 0.40636 0.20156 1.00000
  O2 O 0.20480 0.59364 0.79844 1.00000
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