LiMn3(PO4)4

Alexandria ALEX

Alex-ID: agm005272402 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

LiMn3(PO4)4

Alex-ID

agm005272402

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

280.66

Å³

晶胞参数 a

5.9059

晶胞参数 b

4.8232

晶胞参数 c

9.8552

α 角

88.67

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

LiMn3(PO4)4

1.00 · 4.2%

3.00 · 12.5%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0857

eV/atom

形成能

-2.3344

eV/atom

校正后总能量

-186.4186

原始总能量

-170.1394

电子结构

间接带隙

0.0000

直接带隙

0.0454

费米能级态密度

7.2007

总磁矩

9.9758

μB

其他信息

原型 ID

AB3C4D16_3_spg6

分解产物

LiMnP2O7 Mn2P4O13 LiO8 MnPO4

计算时间

2023-05-09 19:45:33.210017

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: agm005272402).

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 agm005272402
data_agm005272402
_cell_length_a     5.90592
_cell_length_b     4.82323
_cell_length_c     9.85525
_cell_angle_alpha  88.67104
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       280.65695
_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 0.50000 0.94224 0.72814 1.00000
  Mn1 Mn 0.00000 0.07726 0.28084 1.00000
  Mn2 Mn 0.00000 0.45415 0.77618 1.00000
  Mn3 Mn 0.50000 0.56295 0.21270 1.00000
  P1 P 0.50000 0.09028 0.40309 1.00000
  P2 P 0.50000 0.40844 0.90811 1.00000
  P3 P 0.00000 0.60791 0.09028 1.00000
  P4 P 0.00000 0.89214 0.60076 1.00000
  O1 O 0.50000 0.13011 0.55291 1.00000
  O2 O 0.70202 0.24745 0.32718 1.00000
  O3 O 0.29798 0.24745 0.32718 1.00000
  O4 O 0.00000 0.20542 0.62598 1.00000
  O5 O 0.00000 0.29117 0.11451 1.00000
  O6 O 0.50000 0.31998 0.06197 1.00000
  O7 O 0.71161 0.27221 0.83962 1.00000
  O8 O 0.28839 0.27221 0.83962 1.00000
  O9 O 0.00000 0.67456 0.93665 1.00000
  O10 O 0.20342 0.75151 0.16260 1.00000
  O11 O 0.79658 0.75151 0.16260 1.00000
  O12 O 0.50000 0.72194 0.89425 1.00000
  O13 O 0.50000 0.77839 0.37140 1.00000
  O14 O 0.19803 0.72611 0.67139 1.00000
  O15 O 0.80197 0.72611 0.67139 1.00000
  O16 O 0.00000 0.85436 0.44550 1.00000

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