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Y8Zn2Rh

Alexandria ALEX

Alex-ID: agm003528064 · 空间群: C2/m (#12)

基础信息

化学式
Y8Zn2Rh
Alex-ID
agm003528064
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
294.66
ų
晶胞参数 a
5.1387
Å
晶胞参数 b
6.7487
Å
晶胞参数 c
9.1593
Å
α 角
104.27
°
β 角
106.29
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y8Zn2Rh
Y
8.00 · 72.7%
Zn
2.00 · 18.2%
Rh
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.0514
eV/atom
形成能
-0.2712
eV/atom
校正后总能量
-64.5959
eV
原始总能量
-64.5959
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
9.2928
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C8_259_spg8

分解产物

Y3Rh Y2Zn Y

计算时间

2022-03-18 16:45:33.661286

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: agm003528064).

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 agm003528064
data_agm003528064
_cell_length_a     5.13868
_cell_length_b     6.74870
_cell_length_c     9.15926
_cell_angle_alpha  104.26814
_cell_angle_beta   106.29113
_cell_angle_gamma  90.00000
_cell_volume       294.66234
_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 0.41094 0.56178 0.82188 1.00000
  Y2 Y 0.65888 0.96615 0.31777 1.00000
  Y3 Y 0.79857 0.68126 0.59714 1.00000
  Y4 Y 0.97155 0.21613 0.94310 1.00000
  Y5 Y 0.20143 0.31874 0.40286 1.00000
  Y6 Y 0.34112 0.03385 0.68223 1.00000
  Y7 Y 0.58906 0.43822 0.17812 1.00000
  Y8 Y 0.02845 0.78387 0.05690 1.00000
  Zn1 Zn 0.81047 0.26845 0.62094 1.00000
  Zn2 Zn 0.18953 0.73155 0.37906 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
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