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Ti3H9N2

Alexandria ALEX

Alex-ID: agm006190854 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式
Ti3H9N2
Alex-ID
agm006190854
元素数
3
位点数
14
空间群
P-3m1 (#164)
晶系
trigonal
体积
165.86
ų
晶胞参数 a
3.8332
Å
晶胞参数 b
3.8332
Å
晶胞参数 c
13.0345
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
Ti3H9N2
N
2.00 · 14.3%
Ti
3.00 · 21.4%
H
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.6750
eV/atom
形成能
-0.0543
eV/atom
校正后总能量
-69.5072
eV
原始总能量
-69.5072
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
4.8086
总磁矩
1.0513
μB

其他信息

原型 ID

A2B3C9_763_spg164

分解产物

Ti2H2N H9N TiH2

计算时间

2024-02-07 12:50:06

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: agm006190854).

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 agm006190854
data_agm006190854
_cell_length_a     3.83315
_cell_length_b     3.83315
_cell_length_c     13.03452
_cell_angle_alpha  90.00003
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99998
_cell_volume       165.85839
_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
  N1 N 0.33333 0.66667 0.64192 1.00000
  N2 N 0.66667 0.33333 0.35808 1.00000
  Ti1 Ti 0.33333 0.66667 0.12259 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Ti3 Ti 0.66667 0.33333 0.87741 1.00000
  H1 H 0.80845 0.61690 0.38951 1.00000
  H2 H 0.80845 0.19155 0.38951 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.19155 0.80845 0.61049 1.00000
  H5 H 0.61690 0.80845 0.61049 1.00000
  H6 H 0.38310 0.19155 0.38951 1.00000
  H7 H 0.19155 0.38310 0.61049 1.00000
  H8 H 0.00000 0.50000 1.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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