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ScCoCl6

Alexandria ALEX

Alex-ID: agm071228751 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式
ScCoCl6
Alex-ID
agm071228751
元素数
3
位点数
32
空间群
P4_332 (#212)
晶系
cubic
体积
1,003.61
ų
晶胞参数 a
10.0120
Å
晶胞参数 b
10.0120
Å
晶胞参数 c
10.0120
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
ScCoCl6
Sc
4.00 · 12.5%
Co
4.00 · 12.5%
Cl
24.00 · 75.0%

能量与稳定性

凸包上方能量
0.0426
eV/atom
形成能
-1.7512
eV/atom
校正后总能量
-139.9530
eV
原始总能量
-139.9530
eV

电子结构

间接带隙
1.1528
eV
直接带隙
1.1565
eV
费米能级态密度
-0.0766
总磁矩
-0.5917
μB

其他信息

原型 ID

ABC6_1361_spg212

分解产物

CoCl3 ScCl3

计算时间

2024-08-06 03:11:42.788375

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: agm071228751).

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 agm071228751
data_agm071228751
_cell_length_a     10.01202
_cell_length_b     10.01202
_cell_length_c     10.01202
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1003.60984
_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
  Sc1 Sc 0.62500 0.62500 0.62500 1.00000
  Sc2 Sc 0.87500 0.37500 0.12500 1.00000
  Sc3 Sc 0.37500 0.12500 0.87500 1.00000
  Sc4 Sc 0.12500 0.87500 0.37500 1.00000
  Co1 Co 0.12500 0.12500 0.12500 1.00000
  Co2 Co 0.37500 0.87500 0.62500 1.00000
  Co3 Co 0.87500 0.62500 0.37500 1.00000
  Co4 Co 0.62500 0.37500 0.87500 1.00000
  Cl1 Cl 0.85210 0.37716 0.87621 1.00000
  Cl2 Cl 0.64790 0.62284 0.37621 1.00000
  Cl3 Cl 0.14790 0.87716 0.62379 1.00000
  Cl4 Cl 0.35210 0.12284 0.12379 1.00000
  Cl5 Cl 0.87621 0.85210 0.37716 1.00000
  Cl6 Cl 0.37621 0.64790 0.62284 1.00000
  Cl7 Cl 0.62379 0.14790 0.87716 1.00000
  Cl8 Cl 0.12379 0.35210 0.12284 1.00000
  Cl9 Cl 0.37716 0.87621 0.85210 1.00000
  Cl10 Cl 0.62284 0.37621 0.64790 1.00000
  Cl11 Cl 0.87716 0.62379 0.14790 1.00000
  Cl12 Cl 0.12284 0.12379 0.35210 1.00000
  Cl13 Cl 0.62716 0.60210 0.87379 1.00000
  Cl14 Cl 0.87284 0.39790 0.37379 1.00000
  Cl15 Cl 0.12716 0.89790 0.12621 1.00000
  Cl16 Cl 0.37284 0.10210 0.62621 1.00000
  Cl17 Cl 0.10210 0.62621 0.37284 1.00000
  Cl18 Cl 0.89790 0.12621 0.12716 1.00000
  Cl19 Cl 0.39790 0.37379 0.87284 1.00000
  Cl20 Cl 0.60210 0.87379 0.62716 1.00000
  Cl21 Cl 0.12621 0.12716 0.89790 1.00000
  Cl22 Cl 0.62621 0.37284 0.10210 1.00000
  Cl23 Cl 0.87379 0.62716 0.60210 1.00000
  Cl24 Cl 0.37379 0.87284 0.39790 1.00000
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