LiMn(PO3)4

Alexandria ALEX

Alex-ID: agm005222968 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

LiMn(PO3)4

Alex-ID

agm005222968

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

438.48

Å³

晶胞参数 a

7.4282

晶胞参数 b

7.4282

晶胞参数 c

9.8971

α 角

65.78

β 角

65.78

γ 角

67.34

组成

元素组成（原子分数）

组成信息

化学式

LiMn(PO3)4

2.00 · 5.6%

8.00 · 22.2%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0268

eV/atom

形成能

-2.5489

eV/atom

校正后总能量

-276.2043

原始总能量

-255.9876

电子结构

间接带隙

1.0805

直接带隙

1.0913

费米能级态密度

-0.0350

总磁矩

7.7757

μB

其他信息

原型 ID

ABC4D12_2_spg15

分解产物

LiMn(PO3)4

计算时间

2024-10-15 23:58:39

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: agm005222968).

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 agm005222968
data_agm005222968
_cell_length_a     7.42823
_cell_length_b     7.42823
_cell_length_c     9.89710
_cell_angle_alpha  65.78029
_cell_angle_beta   65.78029
_cell_angle_gamma  67.34185
_cell_volume       438.47842
_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 0.00000 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.54848 0.45152 0.25000 1.00000
  Mn2 Mn 0.45152 0.54848 0.75000 1.00000
  P1 P 0.75389 0.23714 0.97492 1.00000
  P2 P 0.79381 0.80913 0.19621 1.00000
  P3 P 0.19087 0.20619 0.30379 1.00000
  P4 P 0.76286 0.24611 0.52508 1.00000
  P5 P 0.23714 0.75389 0.47492 1.00000
  P6 P 0.80913 0.79381 0.69621 1.00000
  P7 P 0.20619 0.19087 0.80379 1.00000
  P8 P 0.24611 0.76286 0.02508 1.00000
  O1 O 0.76020 0.31401 0.09362 1.00000
  O2 O 0.31089 0.13423 0.65919 1.00000
  O3 O 0.36492 0.23854 0.32394 1.00000
  O4 O 0.96001 0.23887 0.83593 1.00000
  O5 O 0.75500 0.00248 0.04414 1.00000
  O6 O 0.57777 0.34678 0.90827 1.00000
  O7 O 0.99752 0.24500 0.45586 1.00000
  O8 O 0.13423 0.31089 0.15919 1.00000
  O9 O 0.31401 0.76020 0.59362 1.00000
  O10 O 0.65322 0.42223 0.59173 1.00000
  O11 O 0.76146 0.63508 0.17606 1.00000
  O12 O 0.23887 0.96001 0.33593 1.00000
  O13 O 0.76113 0.03999 0.66407 1.00000
  O14 O 0.23854 0.36492 0.82394 1.00000
  O15 O 0.34678 0.57777 0.40827 1.00000
  O16 O 0.68599 0.23980 0.40638 1.00000
  O17 O 0.86577 0.68911 0.84081 1.00000
  O18 O 0.00248 0.75500 0.54414 1.00000
  O19 O 0.42223 0.65322 0.09173 1.00000
  O20 O 0.24500 0.99752 0.95586 1.00000
  O21 O 0.03999 0.76113 0.16407 1.00000
  O22 O 0.63508 0.76146 0.67606 1.00000
  O23 O 0.68911 0.86577 0.34081 1.00000
  O24 O 0.23980 0.68599 0.90638 1.00000

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