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Ti4InN3

Alexandria ALEX

Alex-ID: agm017080368 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
Ti4InN3
Alex-ID
agm017080368
元素数
3
位点数
16
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
192.11
ų
晶胞参数 a
3.0406
Å
晶胞参数 b
3.0406
Å
晶胞参数 c
23.9943
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ti4InN3
Ti
8.00 · 50.0%
In
2.00 · 12.5%
N
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0077
eV/atom
形成能
-1.5431
eV/atom
校正后总能量
-141.1037
eV
原始总能量
-141.1037
eV

电子结构

间接带隙
0.0181
eV
直接带隙
0.0326
eV
费米能级态密度
7.6927
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_75_spg194

分解产物

Ti6N5 Ti2InN In

计算时间

2024-08-25 00:05:41.068229

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: agm017080368).

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 agm017080368
data_agm017080368
_cell_length_a     3.04055
_cell_length_b     3.04055
_cell_length_c     23.99433
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       192.10732
_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
  Ti1 Ti 0.33333 0.66667 0.44784 1.00000
  Ti2 Ti 0.66667 0.33333 0.55216 1.00000
  Ti3 Ti 0.00000 0.00000 0.64885 1.00000
  Ti4 Ti 0.00000 0.00000 0.14885 1.00000
  Ti5 Ti 0.00000 0.00000 0.85115 1.00000
  Ti6 Ti 0.66667 0.33333 0.94784 1.00000
  Ti7 Ti 0.00000 0.00000 0.35115 1.00000
  Ti8 Ti 0.33333 0.66667 0.05216 1.00000
  In1 In 0.66667 0.33333 0.75000 1.00000
  In2 In 0.33333 0.66667 0.25000 1.00000
  N1 N 0.66667 0.33333 0.10278 1.00000
  N2 N 0.33333 0.66667 0.60278 1.00000
  N3 N 0.00000 0.00000 0.50000 1.00000
  N4 N 0.66667 0.33333 0.39722 1.00000
  N5 N 0.33333 0.66667 0.89722 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
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