导航

HEAS Data Platform · 材料科学计算数据库

H3N

Alexandria ALEX

Alex-ID: agm070904282 · 空间群: P1 (#1)

基础信息

化学式
H3N
Alex-ID
agm070904282
元素数
2
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
138.01
ų
晶胞参数 a
6.3818
Å
晶胞参数 b
6.9160
Å
晶胞参数 c
4.0500
Å
α 角
68.41
°
β 角
77.01
°
γ 角
56.16
°

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
0.0073
eV/atom
形成能
-0.5342
eV/atom
校正后总能量
-79.2334
eV
原始总能量
-79.2334
eV

电子结构

间接带隙
3.9138
eV
直接带隙
3.9138
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

2024-08-13 16:43:29.005565

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: agm070904282).

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 agm070904282
data_agm070904282
_cell_length_a     6.38182
_cell_length_b     6.91602
_cell_length_c     4.04999
_cell_angle_alpha  68.41168
_cell_angle_beta   77.01418
_cell_angle_gamma  56.16101
_cell_volume       138.01310
_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 0.36110 0.23474 0.00475 1.00000
  H2 H 0.71230 0.40257 0.54781 1.00000
  H3 H 0.24782 0.90608 0.65983 1.00000
  H4 H 0.63541 0.83198 0.37389 1.00000
  H5 H 0.13982 0.18032 0.01571 1.00000
  H6 H 0.85956 0.65660 0.66608 1.00000
  H7 H 0.80918 0.11326 0.74873 1.00000
  H8 H 0.33171 0.61858 0.84455 1.00000
  H9 H 0.10682 0.33489 0.26524 1.00000
  H10 H 0.31974 0.77251 0.08048 1.00000
  H11 H 0.93183 0.74096 0.24254 1.00000
  H12 H 0.60950 0.26746 0.42740 1.00000
  N1 N 0.23771 0.18865 0.17295 1.00000
  N2 N 0.65256 0.28023 0.64433 1.00000
  N3 N 0.22780 0.78585 0.88886 1.00000
  N4 N 0.81715 0.68532 0.41684 1.00000
获取直接链接