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CsDy2Be2O6

Alexandria ALEX

Alex-ID: agm004575201 · 空间群: C2/m (#12)

基础信息

化学式
CsDy2Be2O6
Alex-ID
agm004575201
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
177.88
ų
晶胞参数 a
6.0860
Å
晶胞参数 b
6.2974
Å
晶胞参数 c
6.1655
Å
α 角
116.54
°
β 角
90.03
°
γ 角
61.07
°

组成

元素组成(原子分数)
组成信息
化学式
CsDy2Be2O6
Cs
1.00 · 9.1%
Dy
2.00 · 18.2%
Be
2.00 · 18.2%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.2137
eV/atom
形成能
-2.9888
eV/atom
校正后总能量
-80.1418
eV
原始总能量
-75.9281
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0239
eV
费米能级态密度
5.1061
总磁矩
1.0545
μB

其他信息

原型 ID

AB2C2D6_23_spg12

分解产物

Cs2BeO2 Cs2O3 Dy2O3 BeO

计算时间

2022-06-25 15:55:22.793038

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: agm004575201).

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 agm004575201
data_agm004575201
_cell_length_a     6.08598
_cell_length_b     6.29738
_cell_length_c     6.16551
_cell_angle_alpha  116.53511
_cell_angle_beta   90.02721
_cell_angle_gamma  61.07488
_cell_volume       177.88196
_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
  Cs1 Cs 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.82424 0.35156 0.80307 1.00000
  Dy2 Dy 0.17576 0.64844 0.19693 1.00000
  Be1 Be 0.14584 0.70798 0.76792 1.00000
  Be2 Be 0.85416 0.29202 0.23208 1.00000
  O1 O 0.40234 0.61147 0.85078 1.00000
  O2 O 0.01406 0.38836 0.14909 1.00000
  O3 O 0.06490 0.86978 0.62878 1.00000
  O4 O 0.98594 0.61164 0.85091 1.00000
  O5 O 0.93510 0.13022 0.37122 1.00000
  O6 O 0.59766 0.38853 0.14922 1.00000
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