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Zn2H7N

Alexandria ALEX

Alex-ID: agm006201997 · 空间群: P2 (#3)

基础信息

化学式
Zn2H7N
Alex-ID
agm006201997
元素数
3
位点数
10
空间群
P2 (#3)
晶系
monoclinic
体积
104.69
ų
晶胞参数 a
7.2494
Å
晶胞参数 b
10.0395
Å
晶胞参数 c
11.4527
Å
α 角
155.60
°
β 角
18.44
°
γ 角
154.15
°

组成

元素组成(原子分数)
组成信息
化学式
Zn2H7N
H
7.00 · 70.0%
Zn
2.00 · 20.0%
N
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1201
eV/atom
形成能
-0.1496
eV/atom
校正后总能量
-34.6832
eV
原始总能量
-34.6832
eV

电子结构

间接带隙
0.6859
eV
直接带隙
1.5533
eV
费米能级态密度
-0.0063
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_1188_spg3

分解产物

H9N H3N Zn

计算时间

2024-02-01 11:12:25

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: agm006201997).

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 agm006201997
data_agm006201997
_cell_length_a     7.24940
_cell_length_b     10.03951
_cell_length_c     11.45271
_cell_angle_alpha  155.59563
_cell_angle_beta   18.43675
_cell_angle_gamma  154.15099
_cell_volume       104.69381
_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 0.30060 0.56050 0.00284 1.00000
  H2 H 0.16475 0.15254 0.73288 1.00000
  H3 H 0.93899 0.38900 0.95651 1.00000
  H4 H 0.98520 0.35648 0.24144 1.00000
  H5 H 0.45927 0.85590 0.50362 1.00000
  H6 H 0.57548 0.32208 0.25312 1.00000
  H7 H 0.92984 0.35429 0.76733 1.00000
  Zn1 Zn 0.22792 0.03566 0.90772 1.00000
  Zn2 Zn 0.66187 0.67494 0.11316 1.00000
  N1 N 0.98848 0.35600 0.98955 1.00000
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