LiMn(PO4)2

Alexandria ALEX

Alex-ID: agm005283093 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

LiMn(PO4)2

Alex-ID

agm005283093

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

263.48

Å³

晶胞参数 a

8.4586

晶胞参数 b

4.8187

晶胞参数 c

7.9121

α 角

54.79

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

LiMn(PO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.1318

eV/atom

形成能

-2.2672

eV/atom

校正后总能量

-177.5512

原始总能量

-162.9529

电子结构

间接带隙

0.7686

直接带隙

0.8558

费米能级态密度

-0.4597

总磁矩

7.8909

μB

其他信息

原型 ID

ABC2D8_70_spg14

分解产物

LiMnP2O7 Mn2P4O13 LiO8

计算时间

2023-05-09 19:36:21.710544

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: agm005283093).

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 agm005283093
data_agm005283093
_cell_length_a     8.45860
_cell_length_b     4.81865
_cell_length_c     7.91213
_cell_angle_alpha  54.78570
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.47527
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  P1 P 0.83055 0.76804 0.24942 1.00000
  P2 P 0.33055 0.23196 0.25058 1.00000
  P3 P 0.66945 0.76804 0.74942 1.00000
  P4 P 0.16945 0.23196 0.75058 1.00000
  O1 O 0.64763 0.79329 0.27008 1.00000
  O2 O 0.90152 0.67627 0.45552 1.00000
  O3 O 0.62434 0.49510 0.71166 1.00000
  O4 O 0.87906 0.12110 0.05653 1.00000
  O5 O 0.12434 0.50490 0.78834 1.00000
  O6 O 0.37906 0.87890 0.44347 1.00000
  O7 O 0.40152 0.32373 0.04448 1.00000
  O8 O 0.14763 0.20671 0.22992 1.00000
  O9 O 0.85237 0.79329 0.77008 1.00000
  O10 O 0.59848 0.67627 0.95552 1.00000
  O11 O 0.62094 0.12110 0.55653 1.00000
  O12 O 0.87566 0.49510 0.21166 1.00000
  O13 O 0.12094 0.87890 0.94347 1.00000
  O14 O 0.37566 0.50490 0.28834 1.00000
  O15 O 0.09848 0.32373 0.54448 1.00000
  O16 O 0.35237 0.20671 0.72992 1.00000

获取直接链接