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Ca4CuSi6Ni

Alexandria ALEX

Alex-ID: agm022043779 · 空间群: P-6m2 (#187)

Alexandria Database API

基础信息

化学式
Ca4CuSi6Ni
Alex-ID
agm022043779
元素数
4
位点数
12
空间群
P-6m2 (#187)
晶系
hexagonal
体积
241.71
ų
晶胞参数 a
8.0700
Å
晶胞参数 b
8.0700
Å
晶胞参数 c
4.2857
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ca4CuSi6Ni
Ca
4.00 · 33.3%
Cu
1.00 · 8.3%
Si
6.00 · 50.0%
Ni
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0019
eV/atom
形成能
-0.5315
eV/atom
校正后总能量
-56.8687
eV
原始总能量
-56.8687
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
2.7905
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4D6_24_spg187

分解产物

CaSi2Ni Ca2CuSi3 CaSi

计算时间

2024-11-13 16:42:03.361419

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: agm022043779).

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 agm022043779
data_agm022043779
_cell_length_a     8.07005
_cell_length_b     8.07005
_cell_length_c     4.28567
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       241.71369
_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
  Ca1 Ca 0.33333 0.66667 0.00000 1.00000
  Ca2 Ca 0.33905 0.16952 0.00000 1.00000
  Ca3 Ca 0.83048 0.16952 0.00000 1.00000
  Ca4 Ca 0.83048 0.66095 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.98977 0.49488 0.50000 1.00000
  Si2 Si 0.50512 0.49488 0.50000 1.00000
  Si3 Si 0.50512 0.01023 0.50000 1.00000
  Si4 Si 0.66699 0.83350 0.50000 1.00000
  Si5 Si 0.16650 0.33301 0.50000 1.00000
  Si6 Si 0.16650 0.83350 0.50000 1.00000
  Ni1 Ni 0.66667 0.33333 0.50000 1.00000
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