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Y5(UHg)2

Alexandria ALEX

Alex-ID: agm009229980 · 空间群: C2/m (#12)

基础信息

化学式
Y5(UHg)2
Alex-ID
agm009229980
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
246.30
ų
晶胞参数 a
8.4824
Å
晶胞参数 b
8.4824
Å
晶胞参数 c
8.4732
Å
α 角
72.81
°
β 角
72.81
°
γ 角
25.08
°

组成

元素组成(原子分数)
组成信息
化学式
Y5(UHg)2
Y
5.00 · 55.6%
U
2.00 · 22.2%
Hg
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1536
eV/atom
形成能
-0.0959
eV/atom
校正后总能量
-56.4765
eV
原始总能量
-56.4765
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0156
eV
费米能级态密度
14.0447
总磁矩
0.7431
μB

其他信息

原型 ID

A2B2C5_466_spg12

分解产物

Y2Hg Y U

计算时间

2024-06-28 08:01:46.745068

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: agm009229980).

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 agm009229980
data_agm009229980
_cell_length_a     8.48235
_cell_length_b     8.48235
_cell_length_c     8.47317
_cell_angle_alpha  72.81432
_cell_angle_beta   72.81432
_cell_angle_gamma  25.08043
_cell_volume       246.30038
_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 0.19850 0.19850 0.18342 1.00000
  Y2 Y 0.80150 0.80150 0.81658 1.00000
  Y3 Y 0.11078 0.11078 0.84255 1.00000
  Y4 Y 0.88922 0.88922 0.15745 1.00000
  Y5 Y 0.00000 0.00000 0.50000 1.00000
  U1 U 0.69827 0.69827 0.50401 1.00000
  U2 U 0.30173 0.30173 0.49599 1.00000
  Hg1 Hg 0.45813 0.45813 0.81781 1.00000
  Hg2 Hg 0.54187 0.54187 0.18219 1.00000
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