LiMnP2O7

Alexandria ALEX

Alex-ID: agm005258681 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiMnP2O7

Alex-ID

agm005258681

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

262.07

Å³

晶胞参数 a

5.0009

晶胞参数 b

6.0843

晶胞参数 c

8.9448

α 角

74.55

β 角

88.38

γ 角

87.69

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

0.0210

eV/atom

形成能

-2.5540

eV/atom

校正后总能量

-169.4089

原始总能量

-156.2151

电子结构

间接带隙

1.5272

直接带隙

1.5272

费米能级态密度

0.0000

总磁矩

7.9920

μB

其他信息

原型 ID

ABC2D7_227_spg2

分解产物

LiMnP2O7

计算时间

2023-05-09 00:49:17.234376

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: agm005258681).

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 agm005258681
data_agm005258681
_cell_length_a     5.00092
_cell_length_b     6.08426
_cell_length_c     8.94475
_cell_angle_alpha  74.55105
_cell_angle_beta   88.37545
_cell_angle_gamma  87.69372
_cell_volume       262.07082
_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 0.79138 0.19690 0.47234 1.00000
  Li2 Li 0.20862 0.80310 0.52766 1.00000
  Mn1 Mn 0.74586 0.53319 0.75179 1.00000
  Mn2 Mn 0.25414 0.46681 0.24821 1.00000
  P1 P 0.22235 0.78873 0.86509 1.00000
  P2 P 0.27382 0.24587 0.66223 1.00000
  P3 P 0.77765 0.21127 0.13491 1.00000
  P4 P 0.72618 0.75413 0.33777 1.00000
  O1 O 0.71206 0.30568 0.96747 1.00000
  O2 O 0.08238 0.44751 0.66720 1.00000
  O3 O 0.93250 0.76024 0.82001 1.00000
  O4 O 0.91762 0.55249 0.33280 1.00000
  O5 O 0.79337 0.85804 0.46856 1.00000
  O6 O 0.06750 0.23976 0.17999 1.00000
  O7 O 0.75626 0.93628 0.17146 1.00000
  O8 O 0.56797 0.32396 0.64702 1.00000
  O9 O 0.58123 0.28264 0.25211 1.00000
  O10 O 0.20663 0.14196 0.53144 1.00000
  O11 O 0.43203 0.67604 0.35298 1.00000
  O12 O 0.24374 0.06372 0.82854 1.00000
  O13 O 0.28794 0.69432 0.03253 1.00000
  O14 O 0.41877 0.71736 0.74789 1.00000

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