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Li2Mn4N3

Alexandria ALEX

Alex-ID: agm005280130 · 空间群: P2_1/c (#14)

基础信息

化学式
Li2Mn4N3
Alex-ID
agm005280130
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
176.13
ų
晶胞参数 a
4.5683
Å
晶胞参数 b
5.2918
Å
晶胞参数 c
7.3218
Å
α 角
84.30
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li2Mn4N3
Li
4.00 · 22.2%
Mn
8.00 · 44.4%
N
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0340
eV/atom
形成能
-0.4742
eV/atom
校正后总能量
-137.2623
eV
原始总能量
-137.2623
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0141
eV
费米能级态密度
9.2500
总磁矩
12.9423
μB

其他信息

原型 ID

A2B3C4_20_spg2

分解产物

Mn2N Li7MnN4

计算时间

2023-05-07 14:05:57.807057

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: agm005280130).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005280130
data_agm005280130
_cell_length_a     4.56833
_cell_length_b     5.29183
_cell_length_c     7.32176
_cell_angle_alpha  84.30059
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.12743
_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 0.79504 0.53382 0.26020 1.00000
  Li2 Li 0.20496 0.46618 0.73980 1.00000
  Li3 Li 0.70496 0.03382 0.26020 1.00000
  Li4 Li 0.29504 0.96618 0.73980 1.00000
  Mn1 Mn 0.80295 0.18231 0.59935 1.00000
  Mn2 Mn 0.79163 0.86956 0.94058 1.00000
  Mn3 Mn 0.20837 0.13044 0.05942 1.00000
  Mn4 Mn 0.19705 0.81769 0.40065 1.00000
  Mn5 Mn 0.70837 0.36956 0.94058 1.00000
  Mn6 Mn 0.69705 0.68231 0.59935 1.00000
  Mn7 Mn 0.29163 0.63044 0.05942 1.00000
  Mn8 Mn 0.30295 0.31769 0.40065 1.00000
  N1 N 0.52016 0.66295 0.83840 1.00000
  N2 N 0.47984 0.33705 0.16160 1.00000
  N3 N 0.50000 0.00000 0.50000 1.00000
  N4 N 0.97984 0.16295 0.83840 1.00000
  N5 N 0.02016 0.83705 0.16160 1.00000
  N6 N 0.00000 0.50000 0.50000 1.00000
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