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Co2Sn3

Alexandria ALEX

Alex-ID: agm003288136 · 空间群: C2/c (#15)

基础信息

化学式
Co2Sn3
Alex-ID
agm003288136
元素数
2
位点数
10
空间群
C2/c (#15)
晶系
monoclinic
体积
192.91
ų
晶胞参数 a
5.6934
Å
晶胞参数 b
6.4079
Å
晶胞参数 c
6.8287
Å
α 角
64.07
°
β 角
65.36
°
γ 角
63.62
°

组成

元素组成(原子分数)
组成信息
化学式
Co2Sn3
Co
4.00 · 40.0%
Sn
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0629
eV/atom
形成能
-0.0177
eV/atom
校正后总能量
-52.6893
eV
原始总能量
-52.6893
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0054
eV
费米能级态密度
6.2542
总磁矩
0.0004
μB

其他信息

原型 ID

A2B3_774_spg15

分解产物

CoSn2 CoSn

计算时间

2022-01-15 11:35:28.701849

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: agm003288136).

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 agm003288136
data_agm003288136
_cell_length_a     5.69344
_cell_length_b     6.40787
_cell_length_c     6.82872
_cell_angle_alpha  64.06751
_cell_angle_beta   65.36256
_cell_angle_gamma  63.62438
_cell_volume       192.91029
_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 0.79763 0.85273 0.01363 1.00000
  Co2 Co 0.66399 0.64727 0.48637 1.00000
  Co3 Co 0.33601 0.35273 0.51363 1.00000
  Co4 Co 0.20237 0.14727 0.98637 1.00000
  Sn1 Sn 0.21511 0.59979 0.77391 1.00000
  Sn2 Sn 0.58881 0.90021 0.72609 1.00000
  Sn3 Sn 0.88880 0.25000 0.75000 1.00000
  Sn4 Sn 0.11120 0.75000 0.25000 1.00000
  Sn5 Sn 0.41119 0.09979 0.27391 1.00000
  Sn6 Sn 0.78489 0.40021 0.22609 1.00000
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