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Y12Ni6Hg

Alexandria ALEX

Alex-ID: agm006128239 · 空间群: Im-3 (#204)

基础信息

化学式
Y12Ni6Hg
Alex-ID
agm006128239
元素数
3
位点数
19
空间群
Im-3 (#204)
晶系
cubic
体积
459.18
ų
晶胞参数 a
8.4179
Å
晶胞参数 b
8.4179
Å
晶胞参数 c
8.4179
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成(原子分数)
组成信息
化学式
Y12Ni6Hg
Y
12.00 · 63.2%
Ni
6.00 · 31.6%
Hg
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.0068
eV/atom
形成能
-0.3398
eV/atom
校正后总能量
-119.0764
eV
原始总能量
-119.0764
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
24.0744
总磁矩
0.0001
μB

其他信息

原型 ID

AB6C12_0_spg204

分解产物

Y3Ni2 Y3Ni Y10NiHg3

计算时间

2023-08-26 02:39:29.138615

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: agm006128239).

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 agm006128239
data_agm006128239
_cell_length_a     8.41786
_cell_length_b     8.41785
_cell_length_c     8.41786
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       459.17941
_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 0.30141 0.11460 0.81319 1.00000
  Y2 Y 0.30141 0.48823 0.18681 1.00000
  Y3 Y 0.69859 0.51177 0.81319 1.00000
  Y4 Y 0.69859 0.88540 0.18681 1.00000
  Y5 Y 0.11460 0.81319 0.30141 1.00000
  Y6 Y 0.48823 0.18681 0.30141 1.00000
  Y7 Y 0.51177 0.81319 0.69859 1.00000
  Y8 Y 0.88540 0.18681 0.69859 1.00000
  Y9 Y 0.81319 0.30141 0.11460 1.00000
  Y10 Y 0.18681 0.30141 0.48823 1.00000
  Y11 Y 0.81319 0.69859 0.51177 1.00000
  Y12 Y 0.18681 0.69859 0.88540 1.00000
  Ni1 Ni 0.37745 0.50000 0.87745 1.00000
  Ni2 Ni 0.62255 0.50000 0.12255 1.00000
  Ni3 Ni 0.50000 0.87745 0.37745 1.00000
  Ni4 Ni 0.50000 0.12255 0.62255 1.00000
  Ni5 Ni 0.87745 0.37745 0.50000 1.00000
  Ni6 Ni 0.12255 0.62255 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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