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K2ErO3

Alexandria ALEX

Alex-ID: agm002228546 · 空间群: C2/m (#12)

基础信息

化学式
K2ErO3
Alex-ID
agm002228546
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
215.68
ų
晶胞参数 a
6.3073
Å
晶胞参数 b
6.3081
Å
晶胞参数 c
6.6143
Å
α 角
100.89
°
β 角
100.89
°
γ 角
118.19
°

组成

元素组成(原子分数)
组成信息
化学式
K2ErO3
K
4.00 · 33.3%
O
6.00 · 50.0%
Er
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1138
eV/atom
形成能
-2.4381
eV/atom
校正后总能量
-72.5404
eV
原始总能量
-68.3266
eV

电子结构

间接带隙
0.1384
eV
直接带隙
0.1384
eV
费米能级态密度
0.1225
总磁矩
2.0000
μB

其他信息

原型 ID

AB2C3_5_spg15

分解产物

K5O6 KErO2 K2O

计算时间

2018-07-20 20:37:41

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: agm002228546).

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 agm002228546
data_agm002228546
_cell_length_a     6.30732
_cell_length_b     6.30810
_cell_length_c     6.61428
_cell_angle_alpha  100.89416
_cell_angle_beta   100.89391
_cell_angle_gamma  118.18847
_cell_volume       215.67882
_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 0.00025 0.00018 0.99961 1.00000
  K2 K 0.50024 0.50017 0.49961 1.00000
  K3 K 0.65539 0.34490 0.99973 1.00000
  K4 K 0.34508 0.65544 0.99947 1.00000
  O1 O 0.81817 0.81810 0.29029 1.00000
  O2 O 0.42802 0.03225 0.31988 1.00000
  O3 O 0.03234 0.42802 0.32006 1.00000
  O4 O 0.96813 0.57232 0.67913 1.00000
  O5 O 0.57245 0.96809 0.67931 1.00000
  O6 O 0.18229 0.18223 0.70890 1.00000
  Er1 Er 0.15734 0.84314 0.49958 1.00000
  Er2 Er 0.84313 0.15720 0.49961 1.00000
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