LiMn2(P2O7)2

Alexandria ALEX

Alex-ID: agm005228949 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiMn2(P2O7)2

Alex-ID

agm005228949

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

281.23

Å³

晶胞参数 a

5.2089

晶胞参数 b

6.2734

晶胞参数 c

9.3051

α 角

98.59

β 角

101.20

γ 角

105.26

组成

元素组成（原子分数）

组成信息

化学式

LiMn2(P2O7)2

1.00 · 4.8%

2.00 · 9.5%

4.00 · 19.0%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0778

eV/atom

形成能

-2.4122

eV/atom

校正后总能量

-161.9637

原始总能量

-148.7699

电子结构

间接带隙

0.4487

直接带隙

0.5665

费米能级态密度

-0.1259

总磁矩

6.9820

μB

其他信息

原型 ID

AB2C4D14_35_spg1

分解产物

LiMnP2O7 Mn2P4O13 LiO8

计算时间

2023-05-08 19:31:18.266696

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: agm005228949).

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 agm005228949
data_agm005228949
_cell_length_a     5.20888
_cell_length_b     6.27336
_cell_length_c     9.30513
_cell_angle_alpha  98.59277
_cell_angle_beta   101.19730
_cell_angle_gamma  105.25615
_cell_volume       281.23330
_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 0.49257 0.57636 0.81860 1.00000
  Mn1 Mn 0.21748 0.76338 0.34906 1.00000
  Mn2 Mn 0.75381 0.23845 0.64495 1.00000
  P1 P 0.09113 0.24031 0.37059 1.00000
  P2 P 0.30172 0.14103 0.84299 1.00000
  P3 P 0.70436 0.85963 0.15033 1.00000
  P4 P 0.87036 0.76263 0.61010 1.00000
  O1 O 0.26685 0.46868 0.35462 1.00000
  O2 O 0.27876 0.09389 0.41645 1.00000
  O3 O 0.58833 0.22489 0.81158 1.00000
  O4 O 0.90286 0.71740 0.16669 1.00000
  O5 O 0.57863 0.82533 0.98362 1.00000
  O6 O 0.94739 0.70095 0.46432 1.00000
  O7 O 0.15246 0.89306 0.73207 1.00000
  O8 O 0.89195 0.12293 0.20858 1.00000
  O9 O 0.91288 0.26498 0.47999 1.00000
  O10 O 0.31718 0.11285 0.00245 1.00000
  O11 O 0.14467 0.30519 0.79550 1.00000
  O12 O 0.50332 0.82289 0.24867 1.00000
  O13 O 0.67438 0.90874 0.60320 1.00000
  O14 O 0.73114 0.55367 0.66786 1.00000

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