LiNi(PO3)4

Alexandria ALEX

Alex-ID: agm005231804 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

LiNi(PO3)4

Alex-ID

agm005231804

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

450.85

Å³

晶胞参数 a

7.0708

晶胞参数 b

7.0708

晶胞参数 c

9.5771

α 角

90.57

β 角

90.57

γ 角

109.66

组成

元素组成（原子分数）

组成信息

化学式

LiNi(PO3)4

2.00 · 5.6%

8.00 · 22.2%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0655

eV/atom

形成能

-2.3386

eV/atom

校正后总能量

-261.8610

原始总能量

-240.6780

电子结构

间接带隙

0.0428

直接带隙

0.0515

费米能级态密度

15.9658

总磁矩

6.2597

μB

其他信息

原型 ID

ABC4D12_81_spg15

分解产物

LiPO3 NiP4O11 LiO8 LiNi(PO3)3

计算时间

2024-10-15 23:31:07

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: agm005231804).

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 agm005231804
data_agm005231804
_cell_length_a     7.07082
_cell_length_b     7.07082
_cell_length_c     9.57707
_cell_angle_alpha  90.56817
_cell_angle_beta   90.56817
_cell_angle_gamma  109.65575
_cell_volume       450.85293
_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 0.15997 0.84003 0.25000 1.00000
  Li2 Li 0.84003 0.15997 0.75000 1.00000
  Ni1 Ni 0.88987 0.11013 0.25000 1.00000
  Ni2 Ni 0.11013 0.88987 0.75000 1.00000
  P1 P 0.27027 0.61622 0.96701 1.00000
  P2 P 0.61622 0.27027 0.46701 1.00000
  P3 P 0.28213 0.19624 0.02607 1.00000
  P4 P 0.80376 0.71787 0.47393 1.00000
  P5 P 0.19624 0.28213 0.52607 1.00000
  P6 P 0.71787 0.80376 0.97393 1.00000
  P7 P 0.38378 0.72973 0.53299 1.00000
  P8 P 0.72973 0.38378 0.03299 1.00000
  O1 O 0.25952 0.70618 0.10707 1.00000
  O2 O 0.64883 0.13176 0.35658 1.00000
  O3 O 0.15283 0.09752 0.14728 1.00000
  O4 O 0.70618 0.25952 0.60707 1.00000
  O5 O 0.70699 0.92907 0.09793 1.00000
  O6 O 0.13176 0.64883 0.85658 1.00000
  O7 O 0.62265 0.78741 0.52858 1.00000
  O8 O 0.50325 0.31388 0.09050 1.00000
  O9 O 0.68612 0.49675 0.40950 1.00000
  O10 O 0.21259 0.37735 0.97142 1.00000
  O11 O 0.09752 0.15283 0.64728 1.00000
  O12 O 0.07093 0.29301 0.40207 1.00000
  O13 O 0.92907 0.70699 0.59793 1.00000
  O14 O 0.90248 0.84717 0.35272 1.00000
  O15 O 0.78741 0.62265 0.02858 1.00000
  O16 O 0.31388 0.50325 0.59050 1.00000
  O17 O 0.49675 0.68612 0.90950 1.00000
  O18 O 0.37735 0.21259 0.47142 1.00000
  O19 O 0.86824 0.35117 0.14342 1.00000
  O20 O 0.29301 0.07093 0.90207 1.00000
  O21 O 0.29382 0.74048 0.39293 1.00000
  O22 O 0.84717 0.90248 0.85272 1.00000
  O23 O 0.35117 0.86824 0.64342 1.00000
  O24 O 0.74048 0.29382 0.89293 1.00000

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