导航

HEAS Data Platform · 材料科学计算数据库

Ni3P2

Alexandria ALEX

Alex-ID: agm005506583 · 空间群: Fdd2 (#43)

基础信息

化学式
Ni3P2
Alex-ID
agm005506583
元素数
2
位点数
10
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
118.64
ų
晶胞参数 a
7.4661
Å
晶胞参数 b
5.8293
Å
晶胞参数 c
5.5543
Å
α 角
81.93
°
β 角
50.63
°
γ 角
47.44
°

组成

元素组成(原子分数)
组成信息
化学式
Ni3P2
Ni
6.00 · 60.0%
P
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.1731
eV/atom
形成能
-0.3136
eV/atom
校正后总能量
-59.4791
eV
原始总能量
-59.4790
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0130
eV
费米能级态密度
7.7224
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_101_spg43

分解产物

Ni5P4 Ni2P

计算时间

2023-03-20 12:26:39.214682

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: agm005506583).

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 agm005506583
data_agm005506583
_cell_length_a     7.46611
_cell_length_b     5.82929
_cell_length_c     5.55432
_cell_angle_alpha  81.93204
_cell_angle_beta   50.62753
_cell_angle_gamma  47.44043
_cell_volume       118.63937
_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 0.20919 0.15031 0.04432 1.00000
  Ni2 Ni 0.59618 0.04432 0.15031 1.00000
  Ni3 Ni 0.20568 0.65382 0.04081 1.00000
  Ni4 Ni 0.09969 0.04081 0.65382 1.00000
  Ni5 Ni 0.88769 0.61231 0.61231 1.00000
  Ni6 Ni 0.63769 0.36231 0.36231 1.00000
  P1 P 0.79261 0.07106 0.62200 1.00000
  P2 P 0.51433 0.62200 0.07106 1.00000
  P3 P 0.62800 0.73567 0.45739 1.00000
  P4 P 0.17894 0.45739 0.73567 1.00000
获取直接链接