LiMnP2O7

Alexandria ALEX

Alex-ID: agm005287330 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiMnP2O7

Alex-ID

agm005287330

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

265.96

Å³

晶胞参数 a

4.9761

晶胞参数 b

6.7439

晶胞参数 c

8.2022

α 角

92.47

β 角

93.62

γ 角

104.09

组成

元素组成（原子分数）

组成信息

化学式

LiMnP2O7

2.00 · 9.1%

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0170

eV/atom

形成能

-2.5580

eV/atom

校正后总能量

-169.4982

原始总能量

-156.3045

电子结构

间接带隙

1.0121

直接带隙

1.0203

费米能级态密度

-0.0183

总磁矩

7.9954

μB

其他信息

原型 ID

ABC2D7_252_spg1

分解产物

LiMnP2O7

计算时间

2023-05-09 00:34:54.489450

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: agm005287330).

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 agm005287330
data_agm005287330
_cell_length_a     4.97614
_cell_length_b     6.74393
_cell_length_c     8.20221
_cell_angle_alpha  92.46530
_cell_angle_beta   93.61795
_cell_angle_gamma  104.08525
_cell_volume       265.96312
_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 0.43697 0.53155 0.92779 1.00000
  Li2 Li 0.06977 0.96610 0.43482 1.00000
  Mn1 Mn 0.50762 0.50042 0.49922 1.00000
  Mn2 Mn 0.01007 0.00899 0.99947 1.00000
  P1 P 0.54642 0.15873 0.76649 1.00000
  P2 P 0.14327 0.75514 0.69562 1.00000
  P3 P 0.87483 0.25426 0.30051 1.00000
  P4 P 0.46493 0.84347 0.22790 1.00000
  O1 O 0.39063 0.22209 0.90585 1.00000
  O2 O 0.06782 0.76983 0.87423 1.00000
  O3 O 0.78883 0.06528 0.81369 1.00000
  O4 O 0.33309 0.60494 0.69104 1.00000
  O5 O 0.64432 0.32800 0.64985 1.00000
  O6 O 0.32785 0.97947 0.65099 1.00000
  O7 O 0.90905 0.72367 0.56312 1.00000
  O8 O 0.11709 0.27458 0.42711 1.00000
  O9 O 0.69821 0.02061 0.33504 1.00000
  O10 O 0.37639 0.68178 0.35201 1.00000
  O11 O 0.68501 0.39908 0.31652 1.00000
  O12 O 0.21228 0.93643 0.19475 1.00000
  O13 O 0.94834 0.24463 0.12073 1.00000
  O14 O 0.59613 0.78165 0.07838 1.00000

获取直接链接