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Dy3ReO6

Alexandria ALEX

Alex-ID: agm003571016 · 空间群: R-3 (#148)

基础信息

化学式
Dy3ReO6
Alex-ID
agm003571016
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
269.41
ų
晶胞参数 a
6.5369
Å
晶胞参数 b
6.5369
Å
晶胞参数 c
6.5369
Å
α 角
98.37
°
β 角
98.37
°
γ 角
98.37
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3ReO6
Dy
6.00 · 30.0%
Re
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1879
eV/atom
形成能
-3.2785
eV/atom
校正后总能量
-177.5863
eV
原始总能量
-169.1588
eV

电子结构

间接带隙
0.3343
eV
直接带隙
0.3808
eV
费米能级态密度
0.4581
总磁矩
4.1076
μB

其他信息

原型 ID

AB3C6_316_spg148

分解产物

Dy5(ReO6)2 Dy2O3 Re

计算时间

2022-03-30 13:17:32.084256

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: agm003571016).

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 agm003571016
data_agm003571016
_cell_length_a     6.53692
_cell_length_b     6.53692
_cell_length_c     6.53692
_cell_angle_alpha  98.37415
_cell_angle_beta   98.37415
_cell_angle_gamma  98.37415
_cell_volume       269.40522
_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 0.39762 0.88839 0.71444 1.00000
  Dy2 Dy 0.88839 0.71444 0.39762 1.00000
  Dy3 Dy 0.28556 0.60238 0.11161 1.00000
  Dy4 Dy 0.71444 0.39762 0.88839 1.00000
  Dy5 Dy 0.11161 0.28556 0.60238 1.00000
  Dy6 Dy 0.60238 0.11161 0.28556 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.50000 0.50000 0.50000 1.00000
  O1 O 0.30681 0.94582 0.06157 1.00000
  O2 O 0.05418 0.93843 0.69319 1.00000
  O3 O 0.56531 0.80512 0.42004 1.00000
  O4 O 0.93843 0.69319 0.05418 1.00000
  O5 O 0.42004 0.56531 0.80512 1.00000
  O6 O 0.19488 0.57996 0.43469 1.00000
  O7 O 0.80512 0.42004 0.56531 1.00000
  O8 O 0.57996 0.43469 0.19488 1.00000
  O9 O 0.06157 0.30681 0.94582 1.00000
  O10 O 0.43469 0.19488 0.57996 1.00000
  O11 O 0.94582 0.06157 0.30681 1.00000
  O12 O 0.69319 0.05418 0.93843 1.00000
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