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LiNi2P2(H2O5)2

Alexandria ALEX

Alex-ID: agm007377458 · 空间群: P1 (#1)

基础信息

化学式
LiNi2P2(H2O5)2
Alex-ID
agm007377458
元素数
5
位点数
19
空间群
P1 (#1)
晶系
triclinic
体积
184.32
ų
晶胞参数 a
5.1215
Å
晶胞参数 b
5.3677
Å
晶胞参数 c
7.4583
Å
α 角
105.44
°
β 角
104.08
°
γ 角
101.07
°

组成

元素组成(原子分数)
组成信息
化学式
LiNi2P2(H2O5)2
Li
1.00 · 5.3%
Ni
2.00 · 10.5%
P
2.00 · 10.5%
H
4.00 · 21.1%
O
10.00 · 52.6%

能量与稳定性

凸包上方能量
0.0473
eV/atom
形成能
-1.8628
eV/atom
校正后总能量
-122.2356
eV
原始总能量
-110.8847
eV

电子结构

间接带隙
0.0073
eV
直接带隙
0.0377
eV
费米能级态密度
4.4048
总磁矩
5.0264
μB

其他信息

原型 ID

AB2C2D4E10_15_spg1

分解产物

LiO8 NiPH3O5 LiNiPO4 H2O

计算时间

2024-05-04 03:06:10.375126

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: agm007377458).

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 agm007377458
data_agm007377458
_cell_length_a     5.12147
_cell_length_b     5.36772
_cell_length_c     7.45827
_cell_angle_alpha  105.43535
_cell_angle_beta   104.08202
_cell_angle_gamma  101.07302
_cell_volume       184.32459
_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
  Li1 Li 0.08137 0.39299 0.92012 1.00000
  Ni1 Ni 0.99341 0.49222 0.49534 1.00000
  Ni2 Ni 0.50752 0.00461 0.00182 1.00000
  P1 P 0.44971 0.58608 0.25572 1.00000
  P2 P 0.55107 0.42295 0.74604 1.00000
  H1 H 0.87341 0.96143 0.29019 1.00000
  H2 H 0.05665 0.15382 0.20293 1.00000
  H3 H 0.12758 0.00964 0.69509 1.00000
  H4 H 0.94372 0.83494 0.79444 1.00000
  O1 O 0.33072 0.73831 0.11896 1.00000
  O2 O 0.33445 0.64615 0.43220 1.00000
  O3 O 0.68216 0.26708 0.87597 1.00000
  O4 O 0.64465 0.34899 0.56027 1.00000
  O5 O 0.77155 0.67349 0.32671 1.00000
  O6 O 0.32197 0.28124 0.12966 1.00000
  O7 O 0.22609 0.33434 0.69159 1.00000
  O8 O 0.67445 0.72823 0.85655 1.00000
  O9 O 0.11616 0.85662 0.74848 1.00000
  O10 O 0.88837 0.12939 0.25080 1.00000
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