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Zr12Co6Sn

Alexandria ALEX

Alex-ID: agm006128809 · 空间群: Im-3 (#204)

Alexandria Database API

基础信息

化学式
Zr12Co6Sn
Alex-ID
agm006128809
元素数
3
位点数
19
空间群
Im-3 (#204)
晶系
cubic
体积
368.65
ų
晶胞参数 a
7.8237
Å
晶胞参数 b
7.8237
Å
晶胞参数 c
7.8237
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Zr12Co6Sn
Zr
12.00 · 63.2%
Co
6.00 · 31.6%
Sn
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.0650
eV/atom
形成能
-0.2453
eV/atom
校正后总能量
-153.9839
eV
原始总能量
-153.9839
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
20.7007
总磁矩
0.0001
μB

其他信息

原型 ID

AB6C12_79_spg148

分解产物

Zr6CoSn2 Zr7Co3 ZrCo

计算时间

2023-08-25 17:12:21.303237

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: agm006128809).

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 agm006128809
data_agm006128809
_cell_length_a     7.82367
_cell_length_b     7.82367
_cell_length_c     7.82367
_cell_angle_alpha  109.47123
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       368.64569
_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 0.30028 0.11287 0.81259 1.00000
  Zr2 Zr 0.30028 0.48769 0.18741 1.00000
  Zr3 Zr 0.69972 0.51231 0.81259 1.00000
  Zr4 Zr 0.69972 0.88713 0.18741 1.00000
  Zr5 Zr 0.11287 0.81259 0.30028 1.00000
  Zr6 Zr 0.48769 0.18741 0.30028 1.00000
  Zr7 Zr 0.51231 0.81259 0.69972 1.00000
  Zr8 Zr 0.88713 0.18741 0.69972 1.00000
  Zr9 Zr 0.81259 0.30028 0.11287 1.00000
  Zr10 Zr 0.18741 0.30028 0.48769 1.00000
  Zr11 Zr 0.81259 0.69972 0.51231 1.00000
  Zr12 Zr 0.18741 0.69972 0.88713 1.00000
  Co1 Co 0.36491 0.50000 0.86491 1.00000
  Co2 Co 0.63509 0.50000 0.13509 1.00000
  Co3 Co 0.50000 0.86491 0.36491 1.00000
  Co4 Co 0.50000 0.13509 0.63509 1.00000
  Co5 Co 0.86491 0.36491 0.50000 1.00000
  Co6 Co 0.13509 0.63509 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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