Li4Mn3Nb(PO4)4

Alexandria ALEX

Alex-ID: agm005279092 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

Li4Mn3Nb(PO4)4

Alex-ID

agm005279092

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

317.98

Å³

晶胞参数 a

6.2202

晶胞参数 b

4.7860

晶胞参数 c

10.6813

α 角

89.89

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

Li4Mn3Nb(PO4)4

4.00 · 14.3%

3.00 · 10.7%

1.00 · 3.6%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.1124

eV/atom

形成能

-2.5435

eV/atom

校正后总能量

-217.4233

原始总能量

-201.1441

电子结构

间接带隙

0.3672

直接带隙

0.5489

费米能级态密度

0.3680

总磁矩

18.0000

μB

其他信息

原型 ID

AB3C4D4E16_0_spg6

分解产物

LiMnPO4 NbPO5 Nb12O29 NbP Li3PO4

计算时间

2023-05-11 10:29:25.768327

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: agm005279092).

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 agm005279092
data_agm005279092
_cell_length_a     6.22024
_cell_length_b     4.78603
_cell_length_c     10.68131
_cell_angle_alpha  89.88648
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       317.98458
_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 0.75153 0.00378 0.00547 1.00000
  Li2 Li 0.24847 0.00378 0.00547 1.00000
  Li3 Li 0.25573 0.49990 0.50035 1.00000
  Li4 Li 0.74427 0.49990 0.50035 1.00000
  Mn1 Mn 0.00000 0.02779 0.27953 1.00000
  Mn2 Mn 0.00000 0.47649 0.77970 1.00000
  Mn3 Mn 0.50000 0.52880 0.21874 1.00000
  Nb1 Nb 0.50000 0.97430 0.72485 1.00000
  P1 P 0.50000 0.08718 0.40415 1.00000
  P2 P 0.50000 0.41455 0.91275 1.00000
  P3 P 0.00000 0.59046 0.09107 1.00000
  P4 P 0.00000 0.90679 0.58746 1.00000
  O1 O 0.50000 0.20728 0.53953 1.00000
  O2 O 0.69933 0.22072 0.33608 1.00000
  O3 O 0.30067 0.22072 0.33608 1.00000
  O4 O 0.00000 0.22708 0.59641 1.00000
  O5 O 0.00000 0.26886 0.09589 1.00000
  O6 O 0.70177 0.28514 0.84398 1.00000
  O7 O 0.29823 0.28514 0.84398 1.00000
  O8 O 0.50000 0.28734 0.04668 1.00000
  O9 O 0.00000 0.71157 0.95559 1.00000
  O10 O 0.19922 0.72229 0.15971 1.00000
  O11 O 0.80078 0.72229 0.15971 1.00000
  O12 O 0.50000 0.73600 0.91450 1.00000
  O13 O 0.50000 0.76596 0.39951 1.00000
  O14 O 0.19734 0.76739 0.65540 1.00000
  O15 O 0.80266 0.76739 0.65540 1.00000
  O16 O 0.00000 0.79110 0.45167 1.00000

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