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H3N

Alexandria ALEX

Alex-ID: agm070902248 · 空间群: P1 (#1)

基础信息

化学式
H3N
Alex-ID
agm070902248
元素数
2
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
149.89
ų
晶胞参数 a
4.8248
Å
晶胞参数 b
6.1845
Å
晶胞参数 c
6.1849
Å
α 角
113.03
°
β 角
105.42
°
γ 角
104.65
°

组成

元素组成(原子分数)
组成信息
化学式
H3N
H
12.00 · 75.0%
N
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0116
eV/atom
形成能
-0.5299
eV/atom
校正后总能量
-79.1655
eV
原始总能量
-79.1655
eV

电子结构

间接带隙
3.7280
eV
直接带隙
3.7280
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_320_spg204

分解产物

H3N

计算时间

2024-08-07 19:53:43.189573

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: agm070902248).

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 agm070902248
data_agm070902248
_cell_length_a     4.82479
_cell_length_b     6.18447
_cell_length_c     6.18487
_cell_angle_alpha  113.03206
_cell_angle_beta   105.42242
_cell_angle_gamma  104.64699
_cell_volume       149.88819
_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
  H1 H 0.06706 0.64246 0.08612 1.00000
  H2 H 0.34103 0.62039 0.44722 1.00000
  H3 H 0.85058 0.73349 0.46374 1.00000
  H4 H 0.70669 0.13367 0.00560 1.00000
  H5 H 0.22278 0.32376 0.37806 1.00000
  H6 H 0.92140 0.94430 0.36111 1.00000
  H7 H 0.09364 0.38652 0.88261 1.00000
  H8 H 0.61918 0.23246 0.25682 1.00000
  H9 H 0.18789 0.98357 0.62161 1.00000
  H10 H 0.89827 0.52916 0.77060 1.00000
  H11 H 0.40634 0.54916 0.67503 1.00000
  H12 H 0.48232 0.92029 0.05294 1.00000
  N1 N 0.67473 0.09228 0.14402 1.00000
  N2 N 0.02122 0.84926 0.44079 1.00000
  N3 N 0.41273 0.49714 0.49746 1.00000
  N4 N 0.09412 0.56210 0.91629 1.00000
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