Li4Mn3O7

Alexandria ALEX

Alex-ID: agm005288539 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Li4Mn3O7

Alex-ID

agm005288539

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

262.43

Å³

晶胞参数 a

5.0944

晶胞参数 b

5.7872

晶胞参数 c

9.4527

α 角

90.39

β 角

99.72

γ 角

106.86

组成

元素组成（原子分数）

组成信息

化学式

Li4Mn3O7

8.00 · 28.6%

6.00 · 21.4%

14.00 · 50.0%

能量与稳定性

凸包上方能量

0.0197

eV/atom

形成能

-2.1342

eV/atom

校正后总能量

-199.5011

原始总能量

-179.5839

电子结构

间接带隙

0.8362

直接带隙

0.8605

费米能级态密度

-0.1164

总磁矩

22.0000

μB

其他信息

原型 ID

A3B4C7_5_spg1

分解产物

LiMnO2 Li2MnO3

计算时间

2023-05-11 12:25:30.785708

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: agm005288539).

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 agm005288539
data_agm005288539
_cell_length_a     5.09445
_cell_length_b     5.78722
_cell_length_c     9.45271
_cell_angle_alpha  90.38516
_cell_angle_beta   99.72016
_cell_angle_gamma  106.85883
_cell_volume       262.42645
_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 0.34861 0.71256 0.21960 1.00000
  Li2 Li 0.65139 0.28744 0.78040 1.00000
  Li3 Li 0.76198 0.57261 0.09789 1.00000
  Li4 Li 0.09500 0.14607 0.62540 1.00000
  Li5 Li 0.23802 0.42739 0.90211 1.00000
  Li6 Li 0.50000 0.00000 0.50000 1.00000
  Li7 Li 0.90500 0.85393 0.37460 1.00000
  Li8 Li 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.92219 0.35376 0.36851 1.00000
  Mn2 Mn 0.07781 0.64624 0.63149 1.00000
  Mn3 Mn 0.21897 0.92812 0.92632 1.00000
  Mn4 Mn 0.78103 0.07188 0.07368 1.00000
  Mn5 Mn 0.34472 0.21214 0.22962 1.00000
  Mn6 Mn 0.65528 0.78786 0.77038 1.00000
  O1 O 0.18177 0.66040 0.44330 1.00000
  O2 O 0.50360 0.23319 0.99795 1.00000
  O3 O 0.63314 0.51068 0.28912 1.00000
  O4 O 0.93609 0.08850 0.85990 1.00000
  O5 O 0.04612 0.37549 0.17420 1.00000
  O6 O 0.37044 0.94732 0.70516 1.00000
  O7 O 0.81309 0.81190 0.57426 1.00000
  O8 O 0.49640 0.76681 0.00205 1.00000
  O9 O 0.81823 0.33960 0.55670 1.00000
  O10 O 0.95388 0.62451 0.82580 1.00000
  O11 O 0.18691 0.18810 0.42574 1.00000
  O12 O 0.36686 0.48932 0.71088 1.00000
  O13 O 0.62956 0.05268 0.29484 1.00000
  O14 O 0.06391 0.91150 0.14010 1.00000

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