Li3TiN2

Alexandria ALEX

Alex-ID: agm005266977 · 空间群: I4_1/amd (#141)

Alexandria Database API

基础信息

化学式

Li3TiN2

Alex-ID

agm005266977

元素数

位点数

空间群

I4_1/amd (#141)

晶系

tetragonal

体积

355.38

Å³

晶胞参数 a

8.1581

晶胞参数 b

8.1581

晶胞参数 c

8.1581

α 角

124.36

β 角

124.36

γ 角

82.60

组成

元素组成（原子分数）

组成信息

化学式

Li3TiN2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.5135

eV/atom

形成能

-0.5382

eV/atom

校正后总能量

-131.0833

原始总能量

-131.0833

电子结构

间接带隙

0.0000

直接带隙

0.0172

费米能级态密度

3.8835

总磁矩

0.0001

μB

其他信息

原型 ID

AB2C3_817_spg141

分解产物

Li5TiN3 TiN Li

计算时间

2023-05-09 16:35:20.746873

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: agm005266977).

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 agm005266977
data_agm005266977
_cell_length_a     8.15813
_cell_length_b     8.15813
_cell_length_c     8.15813
_cell_angle_alpha  124.35992
_cell_angle_beta   124.35992
_cell_angle_gamma  82.60093
_cell_volume       355.37662
_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 0.89947 0.39947 0.50000 1.00000
  Li2 Li 0.85053 0.85053 0.00000 1.00000
  Li3 Li 0.60053 0.10053 0.50000 1.00000
  Li4 Li 0.14947 0.14947 0.00000 1.00000
  Li5 Li 0.52443 0.47557 0.50000 1.00000
  Li6 Li 0.97557 0.02443 0.50000 1.00000
  Li7 Li 0.77443 0.22557 0.00000 1.00000
  Li8 Li 0.22557 0.77443 0.00000 1.00000
  Li9 Li 0.52443 0.02443 0.04886 1.00000
  Li10 Li 0.97557 0.47557 0.95114 1.00000
  Li11 Li 0.77443 0.77443 0.54886 1.00000
  Li12 Li 0.22557 0.22557 0.45114 1.00000
  Ti1 Ti 0.12039 0.62039 0.50000 1.00000
  Ti2 Ti 0.62961 0.62961 0.00000 1.00000
  Ti3 Ti 0.37961 0.87961 0.50000 1.00000
  Ti4 Ti 0.37039 0.37039 0.00000 1.00000
  N1 N 0.03606 0.72524 0.68918 1.00000
  N2 N 0.03606 0.34688 0.31082 1.00000
  N3 N 0.71394 0.90312 0.18918 1.00000
  N4 N 0.71394 0.52476 0.81082 1.00000
  N5 N 0.27476 0.96394 0.31082 1.00000
  N6 N 0.65312 0.96394 0.68918 1.00000
  N7 N 0.09688 0.28606 0.81082 1.00000
  N8 N 0.47524 0.28606 0.18918 1.00000

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