LiNiP2O7

Alexandria ALEX

Alex-ID: agm005226904 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiNiP2O7

Alex-ID

agm005226904

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

257.69

Å³

晶胞参数 a

5.0731

晶胞参数 b

6.1325

晶胞参数 c

8.7238

α 角

71.96

β 角

88.30

γ 角

87.06

组成

元素组成（原子分数）

组成信息

化学式

LiNiP2O7

2.00 · 9.1%

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0949

eV/atom

形成能

-2.2197

eV/atom

校正后总能量

-155.2826

原始总能量

-141.1225

电子结构

间接带隙

0.1656

直接带隙

0.1774

费米能级态密度

5.3842

总磁矩

6.1221

μB

其他信息

原型 ID

ABC2D7_227_spg2

分解产物

LiNi2P3O10 LiPO3 LiO8 LiNi(PO3)3

计算时间

2023-05-09 01:49:35.104484

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: agm005226904).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005226904
data_agm005226904
_cell_length_a     5.07310
_cell_length_b     6.13255
_cell_length_c     8.72376
_cell_angle_alpha  71.95832
_cell_angle_beta   88.29571
_cell_angle_gamma  87.06403
_cell_volume       257.69439
_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 0.80185 0.19198 0.47951 1.00000
  Li2 Li 0.19815 0.80802 0.52049 1.00000
  Ni1 Ni 0.75638 0.54404 0.73857 1.00000
  Ni2 Ni 0.24362 0.45596 0.26143 1.00000
  P1 P 0.79327 0.20756 0.13212 1.00000
  P2 P 0.69884 0.74512 0.34426 1.00000
  P3 P 0.30116 0.25488 0.65574 1.00000
  P4 P 0.20673 0.79244 0.86788 1.00000
  O1 O 0.92848 0.78257 0.80989 1.00000
  O2 O 0.88008 0.53921 0.33582 1.00000
  O3 O 0.78951 0.83284 0.48057 1.00000
  O4 O 0.74220 0.31231 0.95623 1.00000
  O5 O 0.73653 0.93854 0.17247 1.00000
  O6 O 0.59107 0.31447 0.63986 1.00000
  O7 O 0.59930 0.29045 0.24728 1.00000
  O8 O 0.40070 0.70955 0.75272 1.00000
  O9 O 0.40893 0.68553 0.36014 1.00000
  O10 O 0.26347 0.06146 0.82753 1.00000
  O11 O 0.25780 0.68769 0.04377 1.00000
  O12 O 0.21049 0.16716 0.51943 1.00000
  O13 O 0.11992 0.46079 0.66418 1.00000
  O14 O 0.07152 0.21743 0.19011 1.00000

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