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Zn2Ni(PO4)2

Alexandria ALEX

Alex-ID: agm019839775 · 空间群: P-1 (#2)

基础信息

化学式
Zn2Ni(PO4)2
Alex-ID
agm019839775
元素数
4
位点数
13
空间群
P-1 (#2)
晶系
triclinic
体积
150.13
ų
晶胞参数 a
4.9949
Å
晶胞参数 b
5.2066
Å
晶胞参数 c
6.5638
Å
α 角
106.35
°
β 角
87.22
°
γ 角
113.24
°

组成

元素组成(原子分数)
组成信息
化学式
Zn2Ni(PO4)2
Zn
2.00 · 15.4%
Ni
1.00 · 7.7%
P
2.00 · 15.4%
O
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0403
eV/atom
形成能
-2.1975
eV/atom
校正后总能量
-87.3930
eV
原始总能量
-79.6106
eV

电子结构

间接带隙
2.6112
eV
直接带隙
2.7676
eV
费米能级态密度
0.0000
总磁矩
1.9576
μB

其他信息

原型 ID

AB2C2D8_30_spg2

分解产物

Ni3(PO4)2 Zn3(PO4)2

计算时间

2025-03-23 06:22:26

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: agm019839775).

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 agm019839775
data_agm019839775
_cell_length_a     4.99495
_cell_length_b     5.20665
_cell_length_c     6.56378
_cell_angle_alpha  106.35199
_cell_angle_beta   87.21749
_cell_angle_gamma  113.24253
_cell_volume       150.12606
_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
  Zn1 Zn 0.78746 0.24963 0.80748 1.00000
  Zn2 Zn 0.21254 0.75037 0.19252 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  P1 P 0.14669 0.86333 0.72158 1.00000
  P2 P 0.85331 0.13667 0.27842 1.00000
  O1 O 0.73978 0.27363 0.48894 1.00000
  O2 O 0.26022 0.72637 0.51106 1.00000
  O3 O 0.63744 0.82061 0.17765 1.00000
  O4 O 0.36256 0.17939 0.82235 1.00000
  O5 O 0.89154 0.33357 0.12910 1.00000
  O6 O 0.84170 0.86546 0.67533 1.00000
  O7 O 0.15830 0.13454 0.32467 1.00000
  O8 O 0.10846 0.66643 0.87090 1.00000
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