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Cs2H4N

Alexandria ALEX

Alex-ID: agm096489779 · 空间群: Pm (#6)

基础信息

化学式
Cs2H4N
Alex-ID
agm096489779
元素数
3
位点数
7
空间群
Pm (#6)
晶系
monoclinic
体积
222.98
ų
晶胞参数 a
4.7413
Å
晶胞参数 b
5.8299
Å
晶胞参数 c
8.0670
Å
α 角
90.31
°
β 角
90.01
°
γ 角
90.09
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2H4N
Cs
2.00 · 28.6%
H
4.00 · 57.1%
N
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0978
eV/atom
形成能
-0.3023
eV/atom
校正后总能量
-24.7404
eV
原始总能量
-24.7404
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
1.9384
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_4671_spg12

分解产物

CsH5N2 CsH

计算时间

2025-04-10 20:20:55

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: agm096489779).

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 agm096489779
data_agm096489779
_cell_length_a     4.74133
_cell_length_b     5.82988
_cell_length_c     8.06700
_cell_angle_alpha  90.30663
_cell_angle_beta   90.00956
_cell_angle_gamma  90.08751
_cell_volume       222.97956
_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
  Cs1 Cs 0.00159 0.16990 0.03038 1.00000
  Cs2 Cs 0.50002 0.70092 0.59034 1.00000
  H1 H 0.83154 0.67236 0.91029 1.00000
  H2 H 0.99943 0.34704 0.64949 1.00000
  H3 H 0.99947 0.25550 0.58062 1.00000
  H4 H 0.16811 0.67271 0.91033 1.00000
  N1 N 0.99984 0.68159 0.82857 1.00000
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