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ZnSiRu

Alexandria ALEX

Alex-ID: agm002024964 · 空间群: Pm (#6)

基础信息

化学式
ZnSiRu
Alex-ID
agm002024964
元素数
3
位点数
6
空间群
Pm (#6)
晶系
monoclinic
体积
82.02
ų
晶胞参数 a
3.1017
Å
晶胞参数 b
3.0483
Å
晶胞参数 c
8.7044
Å
α 角
90.00
°
β 角
94.77
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ZnSiRu
Ru
2.00 · 33.3%
Zn
2.00 · 33.3%
Si
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1347
eV/atom
形成能
-0.3118
eV/atom
校正后总能量
-33.8248
eV
原始总能量
-33.8248
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1850
eV
费米能级态密度
0.8125
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_4728_spg6

分解产物

Zn(SiRu)2 Si3Ru2 Zn13Ru

计算时间

2021-11-16 07:04:01

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: agm002024964).

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 agm002024964
data_agm002024964
_cell_length_a     3.10172
_cell_length_b     3.04834
_cell_length_c     8.70441
_cell_angle_alpha  90.00000
_cell_angle_beta   94.76567
_cell_angle_gamma  90.00000
_cell_volume       82.01645
_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
  Ru1 Ru 0.34403 0.00000 0.53017 1.00000
  Ru2 Ru 0.50679 0.00000 0.19296 1.00000
  Zn1 Zn 0.42830 0.00000 0.87737 1.00000
  Zn2 Zn 0.89186 0.50000 0.71815 1.00000
  Si1 Si 0.81503 0.50000 0.40043 1.00000
  Si2 Si 0.96060 0.50000 0.05670 1.00000
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