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NiPO5

Alexandria ALEX

Alex-ID: agm005259501 · 空间群: P2_1 (#4)

基础信息

化学式
NiPO5
Alex-ID
agm005259501
元素数
3
位点数
14
空间群
P2_1 (#4)
晶系
monoclinic
体积
194.14
ų
晶胞参数 a
4.8912
Å
晶胞参数 b
5.5800
Å
晶胞参数 c
7.2819
Å
α 角
77.64
°
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
NiPO5
Ni
2.00 · 14.3%
P
2.00 · 14.3%
O
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.4695
eV/atom
形成能
-1.2674
eV/atom
校正后总能量
-89.7136
eV
原始总能量
-78.3627
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0327
eV
费米能级态密度
8.5092
总磁矩
10.0389
μB

其他信息

原型 ID

ABC5_603_spg4

分解产物

Ni(PO3)2 Ni2P2O7 NiO8

计算时间

2023-05-06 20:20:33.963095

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: agm005259501).

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 agm005259501
data_agm005259501
_cell_length_a     4.89116
_cell_length_b     5.58000
_cell_length_c     7.28195
_cell_angle_alpha  77.64225
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.13894
_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 0.72574 0.76141 0.97337 1.00000
  Ni2 Ni 0.22574 0.23859 0.02663 1.00000
  P1 P 0.65066 0.31077 0.76945 1.00000
  P2 P 0.15066 0.68923 0.23055 1.00000
  O1 O 0.61152 0.38821 0.55430 1.00000
  O2 O 0.11152 0.61179 0.44570 1.00000
  O3 O 0.47172 0.14628 0.23223 1.00000
  O4 O 0.97172 0.85372 0.76777 1.00000
  O5 O 0.49511 0.06828 0.85792 1.00000
  O6 O 0.99511 0.93172 0.14208 1.00000
  O7 O 0.51669 0.50006 0.87286 1.00000
  O8 O 0.01669 0.49994 0.12714 1.00000
  O9 O 0.95856 0.27997 0.80918 1.00000
  O10 O 0.45856 0.72003 0.19082 1.00000
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