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K3SmEr2O6

Alexandria ALEX

Alex-ID: agm034000560 · 空间群: C2/m (#12)

基础信息

化学式
K3SmEr2O6
Alex-ID
agm034000560
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
198.66
ų
晶胞参数 a
8.2322
Å
晶胞参数 b
8.2322
Å
晶胞参数 c
7.4533
Å
α 角
72.04
°
β 角
107.96
°
γ 角
155.51
°

组成

元素组成(原子分数)
组成信息
化学式
K3SmEr2O6
K
3.00 · 25.0%
Sm
1.00 · 8.3%
Er
2.00 · 16.7%
O
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0056
eV/atom
形成能
-3.0985
eV/atom
校正后总能量
-84.0871
eV
原始总能量
-79.8734
eV

电子结构

间接带隙
3.9131
eV
直接带隙
3.9131
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

KSmO2 KErO2

计算时间

2025-02-25 14:28:56

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: agm034000560).

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 agm034000560
data_agm034000560
_cell_length_a     8.23221
_cell_length_b     8.23221
_cell_length_c     7.45334
_cell_angle_alpha  72.03734
_cell_angle_beta   107.96266
_cell_angle_gamma  155.51369
_cell_volume       198.65693
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.83226 0.16774 0.16839 1.00000
  K3 K 0.16774 0.83226 0.83161 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.83191 0.16809 0.66371 1.00000
  Er2 Er 0.16809 0.83191 0.33629 1.00000
  O1 O 0.34412 0.65588 0.87420 1.00000
  O2 O 0.68210 0.31790 0.54617 1.00000
  O3 O 0.65588 0.34412 0.12580 1.00000
  O4 O 0.01715 0.98285 0.22275 1.00000
  O5 O 0.98285 0.01715 0.77725 1.00000
  O6 O 0.31790 0.68210 0.45383 1.00000
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