LiMn(PO3)4

Alexandria ALEX

Alex-ID: agm005273771 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

LiMn(PO3)4

Alex-ID

agm005273771

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

446.23

Å³

晶胞参数 a

6.9466

晶胞参数 b

6.9466

晶胞参数 c

9.7076

α 角

88.99

β 角

88.99

γ 角

107.63

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

0.0363

eV/atom

形成能

-2.5394

eV/atom

校正后总能量

-275.8613

原始总能量

-255.6446

电子结构

间接带隙

1.4274

直接带隙

1.4526

费米能级态密度

-0.0007

总磁矩

7.7731

μB

其他信息

原型 ID

ABC4D12_77_spg15

分解产物

LiMn(PO3)4

计算时间

2024-10-15 23:49:24

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: agm005273771).

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 agm005273771
data_agm005273771
_cell_length_a     6.94664
_cell_length_b     6.94664
_cell_length_c     9.70757
_cell_angle_alpha  88.98729
_cell_angle_beta   88.98729
_cell_angle_gamma  107.63443
_cell_volume       446.23290
_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 0.16944 0.83056 0.25000 1.00000
  Li2 Li 0.83056 0.16944 0.75000 1.00000
  Mn1 Mn 0.88549 0.11451 0.25000 1.00000
  Mn2 Mn 0.11451 0.88549 0.75000 1.00000
  P1 P 0.27066 0.62414 0.96652 1.00000
  P2 P 0.62414 0.27066 0.46652 1.00000
  P3 P 0.28315 0.19742 0.02840 1.00000
  P4 P 0.80258 0.71685 0.47160 1.00000
  P5 P 0.19742 0.28315 0.52840 1.00000
  P6 P 0.71685 0.80258 0.97160 1.00000
  P7 P 0.37586 0.72934 0.53348 1.00000
  P8 P 0.72934 0.37586 0.03348 1.00000
  O1 O 0.25643 0.69749 0.10617 1.00000
  O2 O 0.65218 0.13038 0.35367 1.00000
  O3 O 0.14202 0.10424 0.15129 1.00000
  O4 O 0.69749 0.25643 0.60617 1.00000
  O5 O 0.70726 0.94023 0.08573 1.00000
  O6 O 0.13038 0.65218 0.85367 1.00000
  O7 O 0.61752 0.77663 0.53725 1.00000
  O8 O 0.49904 0.29801 0.09623 1.00000
  O9 O 0.70199 0.50096 0.40377 1.00000
  O10 O 0.22337 0.38248 0.96275 1.00000
  O11 O 0.10424 0.14202 0.65129 1.00000
  O12 O 0.05977 0.29274 0.41427 1.00000
  O13 O 0.94023 0.70726 0.58573 1.00000
  O14 O 0.89576 0.85798 0.34871 1.00000
  O15 O 0.77663 0.61752 0.03725 1.00000
  O16 O 0.29801 0.49904 0.59623 1.00000
  O17 O 0.50096 0.70199 0.90377 1.00000
  O18 O 0.38248 0.22337 0.46275 1.00000
  O19 O 0.86962 0.34782 0.14633 1.00000
  O20 O 0.29274 0.05977 0.91427 1.00000
  O21 O 0.30251 0.74357 0.39383 1.00000
  O22 O 0.85798 0.89576 0.84871 1.00000
  O23 O 0.34782 0.86962 0.64633 1.00000
  O24 O 0.74357 0.30251 0.89383 1.00000

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