Li9Mn3N4

Alexandria ALEX

Alex-ID: agm005267746 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Li9Mn3N4

Alex-ID

agm005267746

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

183.76

Å³

晶胞参数 a

5.3427

晶胞参数 b

5.3427

晶胞参数 c

10.0173

α 角

80.52

β 角

80.52

γ 角

40.75

组成

元素组成（原子分数）

组成信息

化学式

Li9Mn3N4

9.00 · 56.3%

3.00 · 18.8%

4.00 · 25.0%

能量与稳定性

凸包上方能量

0.1113

eV/atom

形成能

-0.3976

eV/atom

校正后总能量

-82.9043

原始总能量

-82.9043

电子结构

间接带隙

0.0000

直接带隙

0.0217

费米能级态密度

6.1122

总磁矩

11.5337

μB

其他信息

原型 ID

A3B4C9_40_spg12

分解产物

Li7MnN4 Li Mn

计算时间

2023-05-07 04:56:36.488774

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: agm005267746).

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 agm005267746
data_agm005267746
_cell_length_a     5.34270
_cell_length_b     5.34270
_cell_length_c     10.01731
_cell_angle_alpha  80.51932
_cell_angle_beta   80.51932
_cell_angle_gamma  40.75317
_cell_volume       183.75714
_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 0.45565 0.45565 0.29932 1.00000
  Li2 Li 0.20873 0.20873 0.04501 1.00000
  Li3 Li 0.96525 0.96525 0.79432 1.00000
  Li4 Li 0.73394 0.73394 0.55684 1.00000
  Li5 Li 0.79127 0.79127 0.95499 1.00000
  Li6 Li 0.54435 0.54435 0.70068 1.00000
  Li7 Li 0.26606 0.26606 0.44316 1.00000
  Li8 Li 0.03475 0.03475 0.20568 1.00000
  Li9 Li 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.75534 0.75534 0.24403 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.24466 0.24466 0.75597 1.00000
  N1 N 0.62349 0.62349 0.12580 1.00000
  N2 N 0.37651 0.37651 0.87420 1.00000
  N3 N 0.12882 0.12882 0.62604 1.00000
  N4 N 0.87118 0.87118 0.37396 1.00000

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