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Zr8Co2Si

Alexandria ALEX

Alex-ID: agm006013418 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
Zr8Co2Si
Alex-ID
agm006013418
元素数
3
位点数
11
空间群
Cm (#8)
晶系
monoclinic
体积
221.18
ų
晶胞参数 a
4.6916
Å
晶胞参数 b
7.3660
Å
晶胞参数 c
7.3659
Å
α 角
115.46
°
β 角
98.34
°
γ 角
98.34
°

组成

元素组成（原子分数）
组成信息
化学式
Zr8Co2Si
Zr
8.00 · 72.7%
Co
2.00 · 18.2%
Si
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.2272
eV/atom
形成能
-0.1367
eV/atom
校正后总能量
-89.5598
eV
原始总能量
-89.5598
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0287
eV
费米能级态密度
12.4905
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_17_spg12

分解产物

Zr3Co Zr2Si

计算时间

2023-09-30 03:36:32

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: agm006013418).

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 agm006013418
data_agm006013418
_cell_length_a     4.69162
_cell_length_b     7.36595
_cell_length_c     7.36595
_cell_angle_alpha  115.45808
_cell_angle_beta   98.34440
_cell_angle_gamma  98.34443
_cell_volume       221.18430
_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 0.56265 0.31635 0.07715 1.00000
  Zr2 Zr 0.56265 0.07715 0.31635 1.00000
  Zr3 Zr 0.17689 0.38759 0.38759 1.00000
  Zr4 Zr 0.00000 0.22253 0.74764 1.00000
  Zr5 Zr 0.00000 0.74764 0.22253 1.00000
  Zr6 Zr 0.81597 0.62124 0.62124 1.00000
  Zr7 Zr 0.41869 0.92328 0.68679 1.00000
  Zr8 Zr 0.41869 0.68679 0.92328 1.00000
  Co1 Co 0.52575 0.70977 0.33815 1.00000
  Co2 Co 0.52575 0.33815 0.70977 1.00000
  Si1 Si 0.99263 0.00345 0.00345 1.00000
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