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Sc12TlNi6

Alexandria ALEX

Alex-ID: agm006129583 · 空间群: Im-3 (#204)

Alexandria Database API

基础信息

化学式
Sc12TlNi6
Alex-ID
agm006129583
元素数
3
位点数
19
空间群
Im-3 (#204)
晶系
cubic
体积
371.02
ų
晶胞参数 a
7.8404
Å
晶胞参数 b
7.8404
Å
晶胞参数 c
7.8404
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
Sc12TlNi6
Sc
12.00 · 63.2%
Tl
1.00 · 5.3%
Ni
6.00 · 31.6%

能量与稳定性

凸包上方能量
0.0189
eV/atom
形成能
-0.3731
eV/atom
校正后总能量
-120.1363
eV
原始总能量
-120.1363
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
27.8521
总磁矩
0.0025
μB

其他信息

原型 ID

AB6C12_0_spg204

分解产物

Sc12TlNi5 Sc2Tl ScNi

计算时间

2023-08-26 11:55:17.205991

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: agm006129583).

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 agm006129583
data_agm006129583
_cell_length_a     7.84043
_cell_length_b     7.84043
_cell_length_c     7.84043
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       371.02067
_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 0.29737 0.10885 0.81147 1.00000
  Sc2 Sc 0.29737 0.48590 0.18853 1.00000
  Sc3 Sc 0.70263 0.51410 0.81147 1.00000
  Sc4 Sc 0.70263 0.89115 0.18853 1.00000
  Sc5 Sc 0.10885 0.81147 0.29737 1.00000
  Sc6 Sc 0.48590 0.18853 0.29737 1.00000
  Sc7 Sc 0.51410 0.81147 0.70263 1.00000
  Sc8 Sc 0.89115 0.18853 0.70263 1.00000
  Sc9 Sc 0.81147 0.29737 0.10885 1.00000
  Sc10 Sc 0.18853 0.29737 0.48590 1.00000
  Sc11 Sc 0.81147 0.70263 0.51410 1.00000
  Sc12 Sc 0.18853 0.70263 0.89115 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.36952 0.50000 0.86952 1.00000
  Ni2 Ni 0.63048 0.50000 0.13048 1.00000
  Ni3 Ni 0.50000 0.86952 0.36952 1.00000
  Ni4 Ni 0.50000 0.13048 0.63048 1.00000
  Ni5 Ni 0.86952 0.36952 0.50000 1.00000
  Ni6 Ni 0.13048 0.63048 0.50000 1.00000
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