Li9Mn7O16

Alexandria ALEX

Alex-ID: agm005230765 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Li9Mn7O16

Alex-ID

agm005230765

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

299.91

Å³

晶胞参数 a

5.3824

晶胞参数 b

5.7449

晶胞参数 c

9.9509

α 角

98.30

β 角

99.83

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Li9Mn7O16

9.00 · 28.1%

7.00 · 21.9%

16.00 · 50.0%

能量与稳定性

凸包上方能量

0.0166

eV/atom

形成能

-2.1358

eV/atom

校正后总能量

-229.0871

原始总能量

-206.0845

电子结构

间接带隙

0.9713

直接带隙

1.1167

费米能级态密度

-0.0198

总磁矩

26.0000

μB

其他信息

原型 ID

A7B9C16_29_spg2

分解产物

LiMnO2 Li2MnO3

计算时间

2024-10-16 12:29:58

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: agm005230765).

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 agm005230765
data_agm005230765
_cell_length_a     5.38235
_cell_length_b     5.74490
_cell_length_c     9.95093
_cell_angle_alpha  98.29661
_cell_angle_beta   99.82941
_cell_angle_gamma  89.99797
_cell_volume       299.90799
_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 0.14266 0.19048 0.74614 1.00000
  Li2 Li 0.38121 0.06019 0.24174 1.00000
  Li3 Li 0.61879 0.93981 0.75826 1.00000
  Li4 Li 0.63839 0.44133 0.76453 1.00000
  Li5 Li 0.85751 0.31729 0.25400 1.00000
  Li6 Li 0.14249 0.68271 0.74600 1.00000
  Li7 Li 0.36161 0.55867 0.23547 1.00000
  Li8 Li 0.85734 0.80952 0.25386 1.00000
  Li9 Li 0.00000 0.50000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.49999 0.74859 1.00000 1.00000
  Mn3 Mn 0.24932 0.87381 0.49506 1.00000
  Mn4 Mn 0.74965 0.62630 0.50475 1.00000
  Mn5 Mn 0.25035 0.37370 0.49525 1.00000
  Mn6 Mn 0.50001 0.25141 0.00000 1.00000
  Mn7 Mn 0.75068 0.12619 0.50494 1.00000
  O1 O 0.78299 0.21514 0.89865 1.00000
  O2 O 0.08024 0.09503 0.37899 1.00000
  O3 O 0.33156 0.97065 0.88261 1.00000
  O4 O 0.34195 0.47077 0.88300 1.00000
  O5 O 0.58735 0.34635 0.38632 1.00000
  O6 O 0.78289 0.73429 0.89866 1.00000
  O7 O 0.08089 0.59406 0.37768 1.00000
  O8 O 0.58727 0.84680 0.38605 1.00000
  O9 O 0.41273 0.15320 0.61395 1.00000
  O10 O 0.66844 0.02935 0.11739 1.00000
  O11 O 0.91976 0.90497 0.62101 1.00000
  O12 O 0.91911 0.40594 0.62232 1.00000
  O13 O 0.21711 0.26571 0.10134 1.00000
  O14 O 0.41265 0.65365 0.61368 1.00000
  O15 O 0.65805 0.52923 0.11700 1.00000
  O16 O 0.21701 0.78486 0.10135 1.00000

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