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Zr5Si

Alexandria ALEX

Alex-ID: agm005459813 · 空间群: Amm2 (#38)

基础信息

化学式
Zr5Si
Alex-ID
agm005459813
元素数
2
位点数
6
空间群
Amm2 (#38)
晶系
orthorhombic
体积
128.80
ų
晶胞参数 a
8.2440
Å
晶胞参数 b
8.2440
Å
晶胞参数 c
4.9625
Å
α 角
90.00
°
β 角
90.00
°
γ 角
157.55
°

组成

元素组成(原子分数)
组成信息
化学式
Zr5Si
Zr
5.00 · 83.3%
Si
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.2571
eV/atom
形成能
-0.1334
eV/atom
校正后总能量
-48.9643
eV
原始总能量
-48.9643
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0349
eV
费米能级态密度
8.1936
总磁矩
0.0000
μB

其他信息

原型 ID

AB5_269_spg38

分解产物

Zr2Si Zr

计算时间

2023-03-21 23:33:46.575744

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: agm005459813).

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 agm005459813
data_agm005459813
_cell_length_a     8.24395
_cell_length_b     8.24395
_cell_length_c     4.96253
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.54884
_cell_volume       128.80086
_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
  Zr1 Zr 0.33768 0.66232 0.00000 1.00000
  Zr2 Zr 0.64911 0.35089 0.00000 1.00000
  Zr3 Zr 0.45737 0.54263 0.50000 1.00000
  Zr4 Zr 0.77780 0.22220 0.50000 1.00000
  Zr5 Zr 0.11345 0.88655 0.50000 1.00000
  Si1 Si 0.99792 0.00208 0.00000 1.00000
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