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Y2HoHg3

Alexandria ALEX

Alex-ID: agm033802445 · 空间群: Cmmm (#65)

基础信息

化学式
Y2HoHg3
Alex-ID
agm033802445
元素数
3
位点数
6
空间群
Cmmm (#65)
晶系
orthorhombic
体积
154.48
ų
晶胞参数 a
8.3271
Å
晶胞参数 b
8.3271
Å
晶胞参数 c
3.7130
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.13
°

组成

元素组成(原子分数)
组成信息
化学式
Y2HoHg3
Y
2.00 · 33.3%
Ho
1.00 · 16.7%
Hg
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.4725
eV/atom
校正后总能量
-21.4224
eV
原始总能量
-21.4224
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.8280
总磁矩
0.0003
μB

其他信息

原型 ID

AB2C3_4_spg71

分解产物

Y2HoHg3

计算时间

2025-01-29 17:35:12

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: agm033802445).

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 agm033802445
data_agm033802445
_cell_length_a     8.32705
_cell_length_b     8.32705
_cell_length_c     3.71297
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.12974
_cell_volume       154.47545
_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 0.66681 0.33319 0.00000 1.00000
  Y2 Y 0.33319 0.66681 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.16531 0.83469 0.50000 1.00000
  Hg3 Hg 0.83469 0.16531 0.50000 1.00000
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