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CuNiSb6

Alexandria ALEX

Alex-ID: agm005802046 · 空间群: C2/m (#12)

基础信息

化学式
CuNiSb6
Alex-ID
agm005802046
元素数
3
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
410.91
ų
晶胞参数 a
8.1385
Å
晶胞参数 b
8.1384
Å
晶胞参数 c
8.0856
Å
α 角
109.23
°
β 角
109.45
°
γ 角
109.99
°

组成

元素组成(原子分数)
组成信息
化学式
CuNiSb6
Cu
2.00 · 12.5%
Ni
2.00 · 12.5%
Sb
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0425
eV/atom
形成能
-0.0327
eV/atom
校正后总能量
-69.8796
eV
原始总能量
-69.8796
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0110
eV
费米能级态密度
7.5526
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_89_spg12

分解产物

NiSb2 Cu Sb

计算时间

2023-07-25 00:27:40.947999

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: agm005802046).

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 agm005802046
data_agm005802046
_cell_length_a     8.13845
_cell_length_b     8.13845
_cell_length_c     8.08562
_cell_angle_alpha  109.23439
_cell_angle_beta   109.44771
_cell_angle_gamma  109.99389
_cell_volume       410.90894
_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
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.15923 0.66517 0.82440 1.00000
  Sb2 Sb 0.84077 0.33483 0.17560 1.00000
  Sb3 Sb 0.84313 0.65297 0.49609 1.00000
  Sb4 Sb 0.15687 0.34703 0.50391 1.00000
  Sb5 Sb 0.81821 0.16462 0.66495 1.00000
  Sb6 Sb 0.18179 0.83538 0.33505 1.00000
  Sb7 Sb 0.50033 0.84673 0.66495 1.00000
  Sb8 Sb 0.49967 0.15327 0.33505 1.00000
  Sb9 Sb 0.65358 0.81785 0.15169 1.00000
  Sb10 Sb 0.34642 0.18215 0.84831 1.00000
  Sb11 Sb 0.66616 0.50189 0.84831 1.00000
  Sb12 Sb 0.33384 0.49811 0.15169 1.00000
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