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DyYO4

Alexandria ALEX

Alex-ID: agm002298321 · 空间群: Cm (#8)

基础信息

化学式
DyYO4
Alex-ID
agm002298321
元素数
3
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
79.26
ų
晶胞参数 a
3.8979
Å
晶胞参数 b
3.7467
Å
晶胞参数 c
7.0301
Å
α 角
74.55
°
β 角
61.83
°
γ 角
61.27
°

组成

元素组成(原子分数)
组成信息
化学式
DyYO4
Y
1.00 · 16.7%
O
4.00 · 66.7%
Dy
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0001
eV/atom
形成能
-3.4350
eV/atom
校正后总能量
-51.5095
eV
原始总能量
-48.7003
eV

电子结构

间接带隙
3.6462
eV
直接带隙
3.6505
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_646_spg8

分解产物

YO2 DyO2

计算时间

2018-09-12 20:25:14

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: agm002298321).

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 agm002298321
data_agm002298321
_cell_length_a     3.89788
_cell_length_b     3.74674
_cell_length_c     7.03007
_cell_angle_alpha  74.54548
_cell_angle_beta   61.82716
_cell_angle_gamma  61.27239
_cell_volume       79.26223
_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
  Y1 Y 0.61307 0.43288 0.52117 1.00000
  O1 O 0.48929 0.65750 0.19578 1.00000
  O2 O 0.30936 0.39728 0.89606 1.00000
  O3 O 0.18971 0.10243 0.60547 1.00000
  O4 O 0.01111 0.84282 0.30315 1.00000
  Dy1 Dy 0.88746 0.06708 0.97839 1.00000
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