LiMnPO4

Alexandria ALEX

Alex-ID: agm005229396 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiMnPO4

Alex-ID

agm005229396

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

174.92

Å³

晶胞参数 a

4.6706

晶胞参数 b

5.3456

晶胞参数 c

7.4526

α 角

90.30

β 角

103.70

γ 角

104.13

组成

元素组成（原子分数）

组成信息

化学式

LiMnPO4

2.00 · 14.3%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.0479

eV/atom

形成能

-2.5860

eV/atom

校正后总能量

-108.8565

原始总能量

-99.8765

电子结构

间接带隙

3.2214

直接带隙

3.6113

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

ABCD4_986_spg2

分解产物

LiMnPO4

计算时间

2023-05-06 16:32:06.375204

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: agm005229396).

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 agm005229396
data_agm005229396
_cell_length_a     4.67057
_cell_length_b     5.34562
_cell_length_c     7.45261
_cell_angle_alpha  90.29719
_cell_angle_beta   103.69550
_cell_angle_gamma  104.12880
_cell_volume       174.91863
_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 0.72774 0.71455 0.99155 1.00000
  Li2 Li 0.27226 0.28545 0.00845 1.00000
  Mn1 Mn 0.04834 0.24019 0.39678 1.00000
  Mn2 Mn 0.95166 0.75981 0.60322 1.00000
  P1 P 0.64971 0.18996 0.74617 1.00000
  P2 P 0.35029 0.81004 0.25383 1.00000
  O1 O 0.84150 0.36964 0.62800 1.00000
  O2 O 0.68239 0.90999 0.37507 1.00000
  O3 O 0.15850 0.63036 0.37200 1.00000
  O4 O 0.31761 0.09001 0.62493 1.00000
  O5 O 0.20897 0.04372 0.20177 1.00000
  O6 O 0.64985 0.34144 0.92172 1.00000
  O7 O 0.35015 0.65856 0.07828 1.00000
  O8 O 0.79103 0.95628 0.79823 1.00000

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