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Na6Ca8Ni

Alexandria ALEX

Alex-ID: agm072879844 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Na6Ca8Ni
Alex-ID
agm072879844
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
573.45
ų
晶胞参数 a
8.6511
Å
晶胞参数 b
8.6511
Å
晶胞参数 c
8.6511
Å
α 角
72.56
°
β 角
72.56
°
γ 角
72.56
°

组成

元素组成（原子分数）
组成信息
化学式
Na6Ca8Ni
Na
6.00 · 40.0%
Ca
8.00 · 53.3%
Ni
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0486
eV/atom
形成能
0.0222
eV/atom
校正后总能量
-29.3813
eV
原始总能量
-29.3813
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
9.9514
总磁矩
0.0003
μB

其他信息

原型 ID

AB6C8_45_spg148

分解产物

Ca2Ni Na Ca

计算时间

2024-10-06 19:11:44.737623

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: agm072879844).

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 agm072879844
data_agm072879844
_cell_length_a     8.65106
_cell_length_b     8.65106
_cell_length_c     8.65106
_cell_angle_alpha  72.56425
_cell_angle_beta   72.56425
_cell_angle_gamma  72.56425
_cell_volume       573.44612
_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
  Na1 Na 0.17813 0.60794 0.46768 1.00000
  Na2 Na 0.46768 0.17813 0.60794 1.00000
  Na3 Na 0.60794 0.46768 0.17813 1.00000
  Na4 Na 0.82187 0.39206 0.53232 1.00000
  Na5 Na 0.53232 0.82187 0.39206 1.00000
  Na6 Na 0.39206 0.53232 0.82187 1.00000
  Ca1 Ca 0.25552 0.25552 0.25552 1.00000
  Ca2 Ca 0.74448 0.74448 0.74448 1.00000
  Ca3 Ca 0.88734 0.04528 0.31790 1.00000
  Ca4 Ca 0.31790 0.88734 0.04528 1.00000
  Ca5 Ca 0.04528 0.31790 0.88734 1.00000
  Ca6 Ca 0.11266 0.95472 0.68210 1.00000
  Ca7 Ca 0.68210 0.11266 0.95472 1.00000
  Ca8 Ca 0.95472 0.68210 0.11266 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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