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Li2H5N2

Alexandria ALEX

Alex-ID: agm007132234 · 空间群: P1 (#1)

基础信息

化学式
Li2H5N2
Alex-ID
agm007132234
元素数
3
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
211.99
ų
晶胞参数 a
3.7909
Å
晶胞参数 b
7.2463
Å
晶胞参数 c
8.6936
Å
α 角
115.26
°
β 角
100.27
°
γ 角
82.01
°

组成

元素组成(原子分数)
组成信息
化学式
Li2H5N2
Li
4.00 · 22.2%
H
10.00 · 55.6%
N
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1313
eV/atom
形成能
-0.4903
eV/atom
校正后总能量
-80.6875
eV
原始总能量
-80.6875
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.7172
eV
费米能级态密度
1.4895
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_2100_spg1

分解产物

LiH2N LiH H3N

计算时间

2024-06-24 12:04:00.233745

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: agm007132234).

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 agm007132234
data_agm007132234
_cell_length_a     3.79090
_cell_length_b     7.24626
_cell_length_c     8.69361
_cell_angle_alpha  115.25913
_cell_angle_beta   100.27246
_cell_angle_gamma  82.01434
_cell_volume       211.98655
_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
  Li1 Li 0.79294 0.54965 0.66933 1.00000
  Li2 Li 0.21760 0.38044 0.31048 1.00000
  Li3 Li 0.36952 0.88496 0.76229 1.00000
  Li4 Li 0.77923 0.04553 0.14344 1.00000
  H1 H 0.69112 0.48438 0.30363 1.00000
  H2 H 0.61223 0.37777 0.09654 1.00000
  H3 H 0.68258 0.68996 0.95135 1.00000
  H4 H 0.02453 0.78459 0.93428 1.00000
  H5 H 0.07310 0.24863 0.93872 1.00000
  H6 H 0.21246 0.09467 0.43179 1.00000
  H7 H 0.31842 0.86069 0.29587 1.00000
  H8 H 0.86687 0.15971 0.73944 1.00000
  H9 H 0.96270 0.90864 0.38887 1.00000
  H10 H 0.24647 0.26204 0.78225 1.00000
  N1 N 0.74811 0.79076 0.90738 1.00000
  N2 N 0.68231 0.34180 0.20097 1.00000
  N3 N 0.11502 0.16855 0.81235 1.00000
  N4 N 0.10480 0.96722 0.33104 1.00000
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