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Co8Ni4Sn

Alexandria ALEX

Alex-ID: agm098097133 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式
Co8Ni4Sn
Alex-ID
agm098097133
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
157.66
ų
晶胞参数 a
6.7892
Å
晶胞参数 b
4.0466
Å
晶胞参数 c
6.6491
Å
α 角
90.00
°
β 角
120.34
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Co8Ni4Sn
Co
8.00 · 61.5%
Ni
4.00 · 30.8%
Sn
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.1732
eV/atom
形成能
0.1131
eV/atom
校正后总能量
-82.6583
eV
原始总能量
-82.6583
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
14.9224
总磁矩
14.9112
μB

其他信息

原型 ID

AB4C8_1223_spg38

分解产物

Ni3Sn2 Co3Ni Co

计算时间

2025-06-13 01:07:28

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: agm098097133).

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 agm098097133
data_agm098097133
_cell_length_a     6.78915
_cell_length_b     4.04661
_cell_length_c     6.64913
_cell_angle_alpha  90.00000
_cell_angle_beta   120.33716
_cell_angle_gamma  90.00000
_cell_volume       157.65841
_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
  Co1 Co 0.64915 0.00000 0.08447 1.00000
  Co2 Co 0.39622 0.00000 0.24222 1.00000
  Co3 Co 0.29754 0.50000 0.61665 1.00000
  Co4 Co 0.01566 0.50000 0.73365 1.00000
  Co5 Co 0.09482 0.00000 0.38707 1.00000
  Co6 Co 0.80561 0.00000 0.50134 1.00000
  Co7 Co 0.50581 0.00000 0.65203 1.00000
  Co8 Co 0.24790 0.00000 0.80392 1.00000
  Ni1 Ni 0.17047 0.50000 0.20016 1.00000
  Ni2 Ni 0.43160 0.50000 0.04346 1.00000
  Ni3 Ni 0.59021 0.50000 0.48270 1.00000
  Ni4 Ni 0.86134 0.50000 0.31107 1.00000
  Sn1 Sn 0.93365 0.00000 0.94126 1.00000
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