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Li2TaTiN4

Alexandria ALEX

Alex-ID: agm004868321 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
Li2TaTiN4
Alex-ID
agm004868321
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
162.55
ų
晶胞参数 a
6.1245
Å
晶胞参数 b
6.1245
Å
晶胞参数 c
6.1807
Å
α 角
120.30
°
β 角
120.30
°
γ 角
89.94
°

组成

元素组成（原子分数）
组成信息
化学式
Li2TaTiN4
Li
4.00 · 25.0%
Ta
2.00 · 12.5%
Ti
2.00 · 12.5%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1599
eV/atom
形成能
-1.1394
eV/atom
校正后总能量
-129.0000
eV
原始总能量
-129.0000
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.5557
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2D4_272_spg15

分解产物

LiN2 Li4TaN3 Li2Ta(TiN2)3 LiTaN2

计算时间

2022-07-16 20:19:25.250210

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: agm004868321).

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 agm004868321
data_agm004868321
_cell_length_a     6.12452
_cell_length_b     6.12452
_cell_length_c     6.18065
_cell_angle_alpha  120.29539
_cell_angle_beta   120.29547
_cell_angle_gamma  89.93788
_cell_volume       162.54804
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.50000 0.50000 1.00000 1.00000
  Ta1 Ta 0.00000 0.50000 0.00001 1.00000
  Ta2 Ta 1.00000 0.50000 0.49999 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.99999 0.00000 1.00000 1.00000
  N1 N 0.22346 0.74177 0.98256 1.00000
  N2 N 0.75823 0.27654 0.51744 1.00000
  N3 N 0.24177 0.72345 0.48256 1.00000
  N4 N 0.77655 0.25823 0.01744 1.00000
  N5 N 0.75996 0.73993 0.97727 1.00000
  N6 N 0.76006 0.74004 0.52273 1.00000
  N7 N 0.23994 0.25996 0.47727 1.00000
  N8 N 0.24004 0.26007 0.02274 1.00000
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