KDy3Mn2(SbO7)2

Alexandria ALEX

Alex-ID: agm010747796 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

KDy3Mn2(SbO7)2

Alex-ID

agm010747796

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

273.84

Å³

晶胞参数 a

7.2589

晶胞参数 b

7.2589

晶胞参数 c

7.2425

α 角

60.51

β 角

60.51

γ 角

60.96

组成

元素组成（原子分数）

组成信息

化学式

KDy3Mn2(SbO7)2

1.00 · 4.5%

3.00 · 13.6%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0384

eV/atom

形成能

-2.6568

eV/atom

校正后总能量

-169.3623

原始总能量

-156.1686

电子结构

间接带隙

0.8357

直接带隙

0.8357

费米能级态密度

-0.0616

总磁矩

5.9374

μB

其他信息

原型 ID

AB2C2D3E14_8_spg12

分解产物

Dy2Mn2O7 KSbO3 DySbO4

计算时间

2024-05-15 01:23:04.322238

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: agm010747796).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010747796
data_agm010747796
_cell_length_a     7.25889
_cell_length_b     7.25889
_cell_length_c     7.24245
_cell_angle_alpha  60.50882
_cell_angle_beta   60.50882
_cell_angle_gamma  60.95659
_cell_volume       273.84087
_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 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.50000 0.00000 1.00000
  Sb2 Sb 0.50000 0.00000 0.00000 1.00000
  O1 O 0.57262 0.57262 0.67909 1.00000
  O2 O 0.16934 0.16934 0.06677 1.00000
  O3 O 0.17903 0.57443 0.08042 1.00000
  O4 O 0.55886 0.17857 0.67252 1.00000
  O5 O 0.17857 0.55886 0.67252 1.00000
  O6 O 0.57443 0.17903 0.08042 1.00000
  O7 O 0.42738 0.42738 0.32091 1.00000
  O8 O 0.83066 0.83066 0.93323 1.00000
  O9 O 0.82097 0.42557 0.91958 1.00000
  O10 O 0.44114 0.82143 0.32748 1.00000
  O11 O 0.82143 0.44114 0.32748 1.00000
  O12 O 0.42557 0.82097 0.91958 1.00000
  O13 O 0.86044 0.86044 0.36121 1.00000
  O14 O 0.13956 0.13956 0.63879 1.00000

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