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LiZn2H7

Alexandria ALEX

Alex-ID: agm006201870 · 空间群: Cm (#8)

基础信息

化学式
LiZn2H7
Alex-ID
agm006201870
元素数
3
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
91.88
ų
晶胞参数 a
2.7661
Å
晶胞参数 b
6.7218
Å
晶胞参数 c
5.2029
Å
α 角
99.43
°
β 角
74.53
°
γ 角
90.06
°

组成

元素组成(原子分数)
组成信息
化学式
LiZn2H7
H
7.00 · 70.0%
Zn
2.00 · 20.0%
Li
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0630
eV/atom
形成能
-0.0633
eV/atom
校正后总能量
-27.7811
eV
原始总能量
-27.7811
eV

电子结构

间接带隙
0.9367
eV
直接带隙
1.5661
eV
费米能级态密度
-0.0100
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_1024_spg2

分解产物

LiH9 ZnH2 LiH

计算时间

2023-11-21 03:08:18

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: agm006201870).

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 agm006201870
data_agm006201870
_cell_length_a     2.76615
_cell_length_b     6.72184
_cell_length_c     5.20286
_cell_angle_alpha  99.42806
_cell_angle_beta   74.52642
_cell_angle_gamma  90.06059
_cell_volume       91.88139
_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 0.02702 0.56704 0.14318 1.00000
  H2 H 0.17748 0.18713 0.84456 1.00000
  H3 H 0.74932 0.54018 0.69311 1.00000
  H4 H 0.40826 0.28772 0.36572 1.00000
  H5 H 0.34470 0.82682 0.50832 1.00000
  H6 H 0.44935 0.17899 0.29223 1.00000
  H7 H 0.78121 0.43080 0.62257 1.00000
  Zn1 Zn 0.17621 0.93813 0.84249 1.00000
  Zn2 Zn 0.51257 0.76057 0.16867 1.00000
  Li1 Li 0.60628 0.34000 0.98731 1.00000
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