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LiCo6Sb

Alexandria ALEX

Alex-ID: agm006219081 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
LiCo6Sb
Alex-ID
agm006219081
元素数
3
位点数
32
空间群
Cmmm (#65)
晶系
orthorhombic
体积
386.23
ų
晶胞参数 a
6.4898
Å
晶胞参数 b
6.4898
Å
晶胞参数 c
11.2539
Å
α 角
90.00
°
β 角
90.00
°
γ 角
125.43
°

组成

元素组成（原子分数）
组成信息
化学式
LiCo6Sb
Sb
4.00 · 12.5%
Co
24.00 · 75.0%
Li
4.00 · 12.5%

能量与稳定性

凸包上方能量
0.3274
eV/atom
形成能
0.1970
eV/atom
校正后总能量
-188.8118
eV
原始总能量
-188.8118
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
37.5716
总磁矩
-11.4200
μB

其他信息

原型 ID

ABC6_18_spg65

分解产物

CoSb Li3Sb Co

计算时间

2023-12-10 03:31:10.765326

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: agm006219081).

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 agm006219081
data_agm006219081
_cell_length_a     6.48979
_cell_length_b     6.48979
_cell_length_c     11.25385
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  125.42746
_cell_volume       386.22529
_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
  Sb1 Sb 0.26220 0.73780 0.75000 1.00000
  Sb2 Sb 0.73780 0.26220 0.75000 1.00000
  Sb3 Sb 0.50000 0.50000 0.49544 1.00000
  Sb4 Sb 0.50000 0.50000 0.00456 1.00000
  Co1 Co 0.25012 0.74988 0.48237 1.00000
  Co2 Co 0.89131 0.64524 0.62148 1.00000
  Co3 Co 0.10869 0.35476 0.62148 1.00000
  Co4 Co 0.74988 0.25012 0.48237 1.00000
  Co5 Co 0.35476 0.10869 0.62148 1.00000
  Co6 Co 0.64524 0.89131 0.62148 1.00000
  Co7 Co 0.50000 0.50000 0.25000 1.00000
  Co8 Co 0.10818 0.36648 0.36756 1.00000
  Co9 Co 0.36648 0.10818 0.36756 1.00000
  Co10 Co 0.25012 0.74988 0.01763 1.00000
  Co11 Co 0.89182 0.63352 0.13244 1.00000
  Co12 Co 0.10818 0.36648 0.13244 1.00000
  Co13 Co 0.74988 0.25012 0.01763 1.00000
  Co14 Co 0.36648 0.10818 0.13244 1.00000
  Co15 Co 0.63352 0.89182 0.13244 1.00000
  Co16 Co 0.50000 0.50000 0.75000 1.00000
  Co17 Co 0.10869 0.35476 0.87852 1.00000
  Co18 Co 0.35476 0.10869 0.87852 1.00000
  Co19 Co 0.00000 0.00000 0.25000 1.00000
  Co20 Co 0.63352 0.89182 0.36756 1.00000
  Co21 Co 0.89182 0.63352 0.36756 1.00000
  Co22 Co 0.00000 0.00000 0.75000 1.00000
  Co23 Co 0.64524 0.89131 0.87852 1.00000
  Co24 Co 0.89131 0.64524 0.87852 1.00000
  Li1 Li 0.25649 0.74351 0.25000 1.00000
  Li2 Li 0.74351 0.25649 0.25000 1.00000
  Li3 Li 0.00000 0.00000 0.49169 1.00000
  Li4 Li 0.00000 0.00000 0.00831 1.00000
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