LiMnP2O7

Alexandria ALEX

Alex-ID: agm005249482 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiMnP2O7

Alex-ID

agm005249482

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

258.09

Å³

晶胞参数 a

6.2237

晶胞参数 b

6.2939

晶胞参数 c

7.3269

α 角

69.42

β 角

74.37

γ 角

80.83

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

0.0697

eV/atom

形成能

-2.5053

eV/atom

校正后总能量

-168.3388

原始总能量

-155.1450

电子结构

间接带隙

0.3677

直接带隙

0.4592

费米能级态密度

0.4626

总磁矩

7.9180

μB

其他信息

原型 ID

ABC2D7_53_spg2

分解产物

LiMnP2O7

计算时间

2023-05-09 00:43:43.329785

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: agm005249482).

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 agm005249482
data_agm005249482
_cell_length_a     6.22369
_cell_length_b     6.29395
_cell_length_c     7.32689
_cell_angle_alpha  69.42094
_cell_angle_beta   74.36712
_cell_angle_gamma  80.83134
_cell_volume       258.08621
_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 0.66741 0.08561 0.84175 1.00000
  Li2 Li 0.33259 0.91439 0.15825 1.00000
  Mn1 Mn 0.94166 0.27368 0.21342 1.00000
  Mn2 Mn 0.05834 0.72632 0.78658 1.00000
  P1 P 0.81759 0.79321 0.23529 1.00000
  P2 P 0.61255 0.63674 0.68672 1.00000
  P3 P 0.38745 0.36326 0.31328 1.00000
  P4 P 0.18241 0.20679 0.76471 1.00000
  O1 O 0.00974 0.05652 0.75754 1.00000
  O2 O 0.94143 0.61230 0.13004 1.00000
  O3 O 0.76036 0.79210 0.72064 1.00000
  O4 O 0.72798 0.63131 0.45779 1.00000
  O5 O 0.64298 0.93631 0.13278 1.00000
  O6 O 0.62095 0.39759 0.81915 1.00000
  O7 O 0.62297 0.24673 0.32982 1.00000
  O8 O 0.37703 0.75327 0.67018 1.00000
  O9 O 0.37905 0.60241 0.18085 1.00000
  O10 O 0.35702 0.06369 0.86722 1.00000
  O11 O 0.27202 0.36869 0.54221 1.00000
  O12 O 0.23964 0.20790 0.27936 1.00000
  O13 O 0.05857 0.38770 0.86996 1.00000
  O14 O 0.99026 0.94348 0.24246 1.00000

获取直接链接