Li2Ca(MnN)2

Alexandria ALEX

Alex-ID: agm005258374 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

Li2Ca(MnN)2

Alex-ID

agm005258374

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

187.28

Å³

晶胞参数 a

7.0607

晶胞参数 b

7.0607

晶胞参数 c

3.7565

α 角

90.00

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

Li2Ca(MnN)2

4.00 · 28.6%

2.00 · 14.3%

4.00 · 28.6%

能量与稳定性

凸包上方能量

0.1182

eV/atom

形成能

-0.5160

eV/atom

校正后总能量

-87.3711

原始总能量

-87.3711

电子结构

间接带隙

0.0000

直接带隙

0.0269

费米能级态密度

8.7868

总磁矩

13.0359

μB

其他信息

原型 ID

AB2C2D2_103_spg127

分解产物

Li7MnN4 Li Ca3MnN3 Mn

计算时间

2023-05-06 15:43:23.564319

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: agm005258374).

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 agm005258374
data_agm005258374
_cell_length_a     7.06072
_cell_length_b     7.06072
_cell_length_c     3.75652
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.27694
_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 0.61657 0.11657 0.00000 1.00000
  Li2 Li 0.38343 0.88343 0.00000 1.00000
  Li3 Li 0.88343 0.61657 0.00000 1.00000
  Li4 Li 0.11657 0.38343 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.17334 0.67334 0.50000 1.00000
  Mn2 Mn 0.82666 0.32666 0.50000 1.00000
  Mn3 Mn 0.32666 0.17334 0.50000 1.00000
  Mn4 Mn 0.67334 0.82666 0.50000 1.00000
  N1 N 0.17558 0.67558 0.00000 1.00000
  N2 N 0.82442 0.32442 0.00000 1.00000
  N3 N 0.32442 0.17558 0.00000 1.00000
  N4 N 0.67558 0.82442 0.00000 1.00000

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