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Ni4SnP

Alexandria ALEX

Alex-ID: agm005890585 · 空间群: C2/c (#15)

基础信息

化学式
Ni4SnP
Alex-ID
agm005890585
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
156.44
ų
晶胞参数 a
5.0254
Å
晶胞参数 b
5.8501
Å
晶胞参数 c
5.8501
Å
α 角
110.31
°
β 角
97.99
°
γ 角
97.99
°

组成

元素组成(原子分数)
组成信息
化学式
Ni4SnP
Ni
8.00 · 66.7%
Sn
2.00 · 16.7%
P
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2127
eV/atom
形成能
-0.1810
eV/atom
校正后总能量
-67.2688
eV
原始总能量
-67.2688
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0072
eV
费米能级态密度
7.8120
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1160_spg15

分解产物

Ni10Sn5P3 Ni10SnP3 Ni6Sn5

计算时间

2023-07-31 03:03:44.471104

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: agm005890585).

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 agm005890585
data_agm005890585
_cell_length_a     5.02536
_cell_length_b     5.85011
_cell_length_c     5.85011
_cell_angle_alpha  110.31397
_cell_angle_beta   97.99048
_cell_angle_gamma  97.99048
_cell_volume       156.44325
_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
  Ni1 Ni 0.85401 0.60837 0.83393 1.00000
  Ni2 Ni 0.09016 0.95068 0.28628 1.00000
  Ni3 Ni 0.64599 0.16607 0.39163 1.00000
  Ni4 Ni 0.40984 0.71372 0.04932 1.00000
  Ni5 Ni 0.59016 0.28628 0.95068 1.00000
  Ni6 Ni 0.35401 0.83393 0.60837 1.00000
  Ni7 Ni 0.90984 0.04932 0.71372 1.00000
  Ni8 Ni 0.14599 0.39163 0.16607 1.00000
  Sn1 Sn 0.75000 0.62132 0.37868 1.00000
  Sn2 Sn 0.25000 0.37868 0.62132 1.00000
  P1 P 0.25000 0.02037 0.97963 1.00000
  P2 P 0.75000 0.97963 0.02037 1.00000
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