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K3Dy2ErO6

Alexandria ALEX

Alex-ID: agm032976012 · 空间群: C2/m (#12)

基础信息

化学式
K3Dy2ErO6
Alex-ID
agm032976012
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
195.97
ų
晶胞参数 a
8.2045
Å
晶胞参数 b
8.2045
Å
晶胞参数 c
7.4326
Å
α 角
71.77
°
β 角
108.23
°
γ 角
155.58
°

组成

元素组成(原子分数)
组成信息
化学式
K3Dy2ErO6
K
3.00 · 25.0%
Dy
2.00 · 16.7%
Er
1.00 · 8.3%
O
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0007
eV/atom
形成能
-3.1266
eV/atom
校正后总能量
-84.3457
eV
原始总能量
-80.1320
eV

电子结构

间接带隙
3.9708
eV
直接带隙
3.9708
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

KDyO2 KErO2

计算时间

2024-12-09 07:02:42

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: agm032976012).

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 agm032976012
data_agm032976012
_cell_length_a     8.20453
_cell_length_b     8.20453
_cell_length_c     7.43257
_cell_angle_alpha  71.76695
_cell_angle_beta   108.23305
_cell_angle_gamma  155.57873
_cell_volume       195.96740
_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 0.00000 1.00000
  K2 K 0.16634 0.83366 0.33393 1.00000
  K3 K 0.83366 0.16634 0.66607 1.00000
  Dy1 Dy 0.16624 0.83376 0.83266 1.00000
  Dy2 Dy 0.83376 0.16624 0.16734 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  O1 O 0.65108 0.34892 0.61783 1.00000
  O2 O 0.31913 0.68087 0.95234 1.00000
  O3 O 0.34892 0.65108 0.38217 1.00000
  O4 O 0.98628 0.01372 0.28851 1.00000
  O5 O 0.01372 0.98628 0.71149 1.00000
  O6 O 0.68087 0.31913 0.04766 1.00000
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