Dy(SeO3)3

Alexandria ALEX

Alex-ID: agm005996024 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Dy(SeO3)3

Alex-ID

agm005996024

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

499.91

Å³

晶胞参数 a

8.3398

晶胞参数 b

8.3658

晶胞参数 c

9.3184

α 角

71.21

β 角

63.42

γ 角

60.10

组成

元素组成（原子分数）

组成信息

化学式

Dy(SeO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.1007

eV/atom

形成能

-1.6621

eV/atom

校正后总能量

-162.6127

原始总能量

-149.9715

电子结构

间接带隙

0.4598

直接带隙

0.4814

费米能级态密度

-0.2705

总磁矩

1.9720

μB

其他信息

原型 ID

AB3C9_389_spg9

分解产物

Dy2(SeO4)3 SeO2

计算时间

2023-08-10 08:38:12.796878

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: agm005996024).

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 agm005996024
data_agm005996024
_cell_length_a     8.33984
_cell_length_b     8.36578
_cell_length_c     9.31836
_cell_angle_alpha  71.21266
_cell_angle_beta   63.41691
_cell_angle_gamma  60.10254
_cell_volume       499.90631
_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
  Dy1 Dy 0.01632 0.49191 0.00122 1.00000
  Dy2 Dy 0.49056 0.99191 0.50122 1.00000
  Se1 Se 0.86970 0.53805 0.64048 1.00000
  Se2 Se 0.95177 0.03805 0.14048 1.00000
  Se3 Se 0.99335 0.97250 0.80019 1.00000
  Se4 Se 0.23396 0.47250 0.30019 1.00000
  Se5 Se 0.54028 0.22615 0.74901 1.00000
  Se6 Se 0.48456 0.72615 0.24901 1.00000
  O1 O 0.29077 0.24911 0.37985 1.00000
  O2 O 0.08026 0.74911 0.87985 1.00000
  O3 O 0.34338 0.31366 0.91130 1.00000
  O4 O 0.43165 0.81366 0.41130 1.00000
  O5 O 0.19138 0.02615 0.70911 1.00000
  O6 O 0.07336 0.52615 0.20911 1.00000
  O7 O 0.71667 0.69507 0.13143 1.00000
  O8 O 0.45683 0.19507 0.63143 1.00000
  O9 O 0.74660 0.03274 0.29390 1.00000
  O10 O 0.92676 0.53274 0.79390 1.00000
  O11 O 0.68307 0.74698 0.62774 1.00000
  O12 O 0.94221 0.24698 0.12774 1.00000
  O13 O 0.48923 0.50750 0.31113 1.00000
  O14 O 0.69215 0.00750 0.81113 1.00000
  O15 O 0.66375 0.35497 0.65578 1.00000
  O16 O 0.32551 0.85496 0.15578 1.00000
  O17 O 0.85270 0.10273 0.96672 1.00000
  O18 O 0.07785 0.60273 0.46672 1.00000

获取直接链接