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Y(ZnNi2)4

Alexandria ALEX

Alex-ID: agm003671833 · 空间群: I4/mmm (#139)

基础信息

化学式
Y(ZnNi2)4
Alex-ID
agm003671833
元素数
3
位点数
13
空间群
I4/mmm (#139)
晶系
tetragonal
体积
169.41
ų
晶胞参数 a
4.8980
Å
晶胞参数 b
6.3706
Å
晶胞参数 c
6.3706
Å
α 角
81.50
°
β 角
67.39
°
γ 角
67.39
°

组成

元素组成(原子分数)
组成信息
化学式
Y(ZnNi2)4
Y
1.00 · 7.7%
Zn
4.00 · 30.8%
Ni
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0883
eV/atom
形成能
-0.2016
eV/atom
校正后总能量
-60.4674
eV
原始总能量
-60.4674
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
10.1470
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_2_spg139

分解产物

YZnNi4 YNi5 ZnNi

计算时间

2022-04-20 23:19:16.019220

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: agm003671833).

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 agm003671833
data_agm003671833
_cell_length_a     4.89803
_cell_length_b     6.37058
_cell_length_c     6.37058
_cell_angle_alpha  81.50152
_cell_angle_beta   67.39190
_cell_angle_gamma  67.39190
_cell_volume       169.40654
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 1.00000 0.35682 0.64318 1.00000
  Ni2 Ni 0.00000 0.64318 0.35682 1.00000
  Ni3 Ni 0.35682 0.64318 0.64318 1.00000
  Ni4 Ni 0.64318 0.35682 0.35682 1.00000
  Ni5 Ni 0.50000 0.77460 0.22540 1.00000
  Ni6 Ni 0.50000 0.22540 0.77460 1.00000
  Ni7 Ni 0.27460 0.22540 0.22540 1.00000
  Ni8 Ni 0.72540 0.77460 0.77460 1.00000
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