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DyHgO2

Alexandria ALEX

Alex-ID: agm005773746 · 空间群: P2_1/m (#11)

基础信息

化学式
DyHgO2
Alex-ID
agm005773746
元素数
3
位点数
8
空间群
P2_1/m (#11)
晶系
monoclinic
体积
146.12
ų
晶胞参数 a
3.5365
Å
晶胞参数 b
6.2151
Å
晶胞参数 c
6.9314
Å
α 角
106.44
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
DyHgO2
Dy
2.00 · 25.0%
Hg
2.00 · 25.0%
O
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1712
eV/atom
形成能
-2.4925
eV/atom
校正后总能量
-49.7022
eV
原始总能量
-46.8930
eV

电子结构

间接带隙
0.3134
eV
直接带隙
0.7957
eV
费米能级态密度
0.3406
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_870_spg11

分解产物

Dy2HgO4 Hg

计算时间

2023-07-13 05:25:16.935781

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: agm005773746).

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 agm005773746
data_agm005773746
_cell_length_a     3.53646
_cell_length_b     6.21513
_cell_length_c     6.93138
_cell_angle_alpha  106.44128
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.11904
_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 0.25000 0.74930 0.50410 1.00000
  Dy2 Dy 0.75000 0.25070 0.49590 1.00000
  Hg1 Hg 0.25000 0.18153 0.99902 1.00000
  Hg2 Hg 0.75000 0.81847 0.00098 1.00000
  O1 O 0.75000 0.85782 0.34608 1.00000
  O2 O 0.25000 0.37767 0.33786 1.00000
  O3 O 0.75000 0.62233 0.66214 1.00000
  O4 O 0.25000 0.14218 0.65392 1.00000
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