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NiPNO5

Alexandria ALEX

Alex-ID: agm005289878 · 空间群: Pmn2_1 (#31)

基础信息

化学式
NiPNO5
Alex-ID
agm005289878
元素数
4
位点数
16
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
236.97
ų
晶胞参数 a
5.3260
Å
晶胞参数 b
6.1538
Å
晶胞参数 c
7.2302
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NiPNO5
Ni
2.00 · 12.5%
P
2.00 · 12.5%
N
2.00 · 12.5%
O
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.1673
eV/atom
形成能
-1.5185
eV/atom
校正后总能量
-112.1706
eV
原始总能量
-100.8197
eV

电子结构

间接带隙
1.2082
eV
直接带隙
1.3007
eV
费米能级态密度
-0.0023
总磁矩
4.0570
μB

其他信息

原型 ID

ABCD5_322_spg31

分解产物

Ni2P2O7 N2O NO2

计算时间

2023-05-07 11:00:08.462960

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: agm005289878).

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 agm005289878
data_agm005289878
_cell_length_a     5.32599
_cell_length_b     6.15376
_cell_length_c     7.23017
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.96795
_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 0.56472 0.00000 0.64836 1.00000
  Ni2 Ni 0.06472 0.50000 0.35164 1.00000
  P1 P 0.07772 0.00000 0.37967 1.00000
  P2 P 0.57772 0.50000 0.62033 1.00000
  N1 N 0.58254 0.00000 0.21263 1.00000
  N2 N 0.08254 0.50000 0.78737 1.00000
  O1 O 0.69450 0.00000 0.07861 1.00000
  O2 O 0.19450 0.50000 0.92139 1.00000
  O3 O 0.12430 0.20517 0.26202 1.00000
  O4 O 0.62430 0.29483 0.73798 1.00000
  O5 O 0.62430 0.70517 0.73798 1.00000
  O6 O 0.12430 0.79483 0.26202 1.00000
  O7 O 0.20910 0.00000 0.56727 1.00000
  O8 O 0.70910 0.50000 0.43273 1.00000
  O9 O 0.77899 0.00000 0.42162 1.00000
  O10 O 0.27899 0.50000 0.57838 1.00000
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