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H3N

Alexandria ALEX

Alex-ID: agm071024757 · 空间群: P1 (#1)

基础信息

化学式
H3N
Alex-ID
agm071024757
元素数
2
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
135.77
ų
晶胞参数 a
4.5428
Å
晶胞参数 b
3.3250
Å
晶胞参数 c
9.0033
Å
α 角
92.98
°
β 角
90.10
°
γ 角
91.35
°

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
0.0061
eV/atom
形成能
-0.5355
eV/atom
校正后总能量
-79.2540
eV
原始总能量
-79.2540
eV

电子结构

间接带隙
4.0407
eV
直接带隙
4.0407
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_5191_spg1

分解产物

H3N

计算时间

2024-08-07 20:32:25.507259

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: agm071024757).

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 agm071024757
data_agm071024757
_cell_length_a     4.54280
_cell_length_b     3.32503
_cell_length_c     9.00329
_cell_angle_alpha  92.97594
_cell_angle_beta   90.10161
_cell_angle_gamma  91.34690
_cell_volume       135.77252
_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 0.34926 0.14156 0.87080 1.00000
  H2 H 0.85206 0.15177 0.13676 1.00000
  H3 H 0.17006 0.68004 0.28591 1.00000
  H4 H 0.67522 0.51633 0.70794 1.00000
  H5 H 0.66580 0.50930 0.22457 1.00000
  H6 H 0.36020 0.03665 0.37897 1.00000
  H7 H 0.17332 0.48669 0.78404 1.00000
  H8 H 0.84963 0.17516 0.60671 1.00000
  H9 H 0.17249 0.69575 0.46797 1.00000
  H10 H 0.17440 0.49420 0.96650 1.00000
  H11 H 0.67731 0.48255 0.04238 1.00000
  H12 H 0.66501 0.52388 0.52598 1.00000
  N1 N 0.80203 0.47584 0.61416 1.00000
  N2 N 0.30506 0.73527 0.37704 1.00000
  N3 N 0.80354 0.45171 0.13572 1.00000
  N4 N 0.30461 0.44327 0.87455 1.00000
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