导航

HEAS Data Platform · 材料科学计算数据库

Pr3(SiNi)2

Alexandria ALEX

Alex-ID: agm009580366 · 空间群: R-3m (#166)

基础信息

化学式
Pr3(SiNi)2
Alex-ID
agm009580366
元素数
3
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
167.98
ų
晶胞参数 a
12.1721
Å
晶胞参数 b
12.1721
Å
晶胞参数 c
12.1721
Å
α 角
19.05
°
β 角
19.05
°
γ 角
19.05
°

组成

元素组成(原子分数)
组成信息
化学式
Pr3(SiNi)2
Pr
3.00 · 42.9%
Si
2.00 · 28.6%
Ni
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0346
eV/atom
形成能
-0.5792
eV/atom
校正后总能量
-40.8200
eV
原始总能量
-40.8200
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
6.9868
总磁矩
-0.0002
μB

其他信息

原型 ID

A2B2C3_569_spg12

分解产物

PrSiNi Pr7Si5Ni2 PrNi

计算时间

2024-04-19 19:07:36.750763

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: agm009580366).

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 agm009580366
data_agm009580366
_cell_length_a     12.17213
_cell_length_b     12.17213
_cell_length_c     12.17213
_cell_angle_alpha  19.05354
_cell_angle_beta   19.05354
_cell_angle_gamma  19.05354
_cell_volume       167.97741
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.11581 0.11581 0.11581 1.00000
  Pr3 Pr 0.88419 0.88419 0.88419 1.00000
  Si1 Si 0.39311 0.39311 0.39311 1.00000
  Si2 Si 0.60689 0.60689 0.60689 1.00000
  Ni1 Ni 0.27136 0.27136 0.27136 1.00000
  Ni2 Ni 0.72864 0.72864 0.72864 1.00000
获取直接链接