导航

HEAS Data Platform · 材料科学计算数据库

Ca5Ni19

Alexandria ALEX

Alex-ID: agm007767516 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ca5Ni19
Alex-ID
agm007767516
元素数
2
位点数
24
空间群
R-3m (#166)
晶系
trigonal
体积
340.41
ų
晶胞参数 a
16.1728
Å
晶胞参数 b
16.1728
Å
晶胞参数 c
16.1728
Å
α 角
17.68
°
β 角
17.68
°
γ 角
17.68
°

组成

元素组成（原子分数）
组成信息
化学式
Ca5Ni19
Ca
5.00 · 20.8%
Ni
19.00 · 79.2%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.1534
eV/atom
校正后总能量
-123.5856
eV
原始总能量
-123.5856
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0144
eV
费米能级态密度
35.9185
总磁矩
-6.2515
μB

其他信息

原型 ID

A5B19_1_spg166

分解产物

Ca5Ni19

计算时间

2024-03-10 17:34:26.707420

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: agm007767516).

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 agm007767516
data_agm007767516
_cell_length_a     16.17282
_cell_length_b     16.17282
_cell_length_c     16.17282
_cell_angle_alpha  17.67559
_cell_angle_beta   17.67559
_cell_angle_gamma  17.67559
_cell_volume       340.40748
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.07925 0.07925 0.07925 1.00000
  Ca3 Ca 0.92075 0.92075 0.92075 1.00000
  Ca4 Ca 0.15265 0.15265 0.15265 1.00000
  Ca5 Ca 0.84735 0.84735 0.84735 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.25089 0.25089 0.25089 1.00000
  Ni3 Ni 0.74911 0.74911 0.74911 1.00000
  Ni4 Ni 0.33332 0.33332 0.33332 1.00000
  Ni5 Ni 0.66668 0.66668 0.66668 1.00000
  Ni6 Ni 0.41535 0.41535 0.41535 1.00000
  Ni7 Ni 0.58465 0.58465 0.58465 1.00000
  Ni8 Ni 0.62236 0.62236 0.12442 1.00000
  Ni9 Ni 0.12442 0.62236 0.62236 1.00000
  Ni10 Ni 0.62236 0.12442 0.62236 1.00000
  Ni11 Ni 0.37764 0.37764 0.87558 1.00000
  Ni12 Ni 0.87558 0.37764 0.37764 1.00000
  Ni13 Ni 0.37764 0.87558 0.37764 1.00000
  Ni14 Ni 0.54115 0.54115 0.04071 1.00000
  Ni15 Ni 0.04071 0.54115 0.54115 1.00000
  Ni16 Ni 0.54115 0.04071 0.54115 1.00000
  Ni17 Ni 0.45885 0.45885 0.95929 1.00000
  Ni18 Ni 0.95929 0.45885 0.45885 1.00000
  Ni19 Ni 0.45885 0.95929 0.45885 1.00000
获取直接链接