导航

HEAS Data Platform · 材料科学计算数据库

Li2MnZnH6

Alexandria ALEX

Alex-ID: agm007494971 · 空间群: Pmmn (#59)

基础信息

化学式
Li2MnZnH6
Alex-ID
agm007494971
元素数
4
位点数
20
空间群
Pmmn (#59)
晶系
orthorhombic
体积
157.58
ų
晶胞参数 a
5.9858
Å
晶胞参数 b
4.8435
Å
晶胞参数 c
5.4353
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li2MnZnH6
Li
4.00 · 20.0%
Mn
2.00 · 10.0%
Zn
2.00 · 10.0%
H
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0864
eV/atom
形成能
-0.1496
eV/atom
校正后总能量
-70.4194
eV
原始总能量
-70.4194
eV

电子结构

间接带隙
0.0822
eV
直接带隙
0.1086
eV
费米能级态密度
2.0895
总磁矩
2.0059
μB

其他信息

原型 ID

ABC2D6_397_spg59

分解产物

LiMnH3 MnZn2H5 LiH9 LiH

计算时间

2024-02-08 08:29:35

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: agm007494971).

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 agm007494971
data_agm007494971
_cell_length_a     5.98584
_cell_length_b     4.84348
_cell_length_c     5.43527
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.58108
_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 0.64885 0.50000 0.25824 1.00000
  Li2 Li 0.35115 0.00000 0.75824 1.00000
  Li3 Li 0.64885 0.50000 0.74176 1.00000
  Li4 Li 0.35115 0.00000 0.24176 1.00000
  Mn1 Mn 0.24522 0.50000 0.00000 1.00000
  Mn2 Mn 0.75478 0.00000 0.50000 1.00000
  Zn1 Zn 0.90599 0.00000 0.00000 1.00000
  Zn2 Zn 0.09401 0.50000 0.50000 1.00000
  H1 H 0.31156 0.50000 0.28894 1.00000
  H2 H 0.31156 0.50000 0.71106 1.00000
  H3 H 0.68844 0.00000 0.21106 1.00000
  H4 H 0.68844 0.00000 0.78894 1.00000
  H5 H 0.45678 0.70163 0.00000 1.00000
  H6 H 0.45678 0.29837 0.00000 1.00000
  H7 H 0.14554 0.80347 0.00000 1.00000
  H8 H 0.14554 0.19653 0.00000 1.00000
  H9 H 0.85446 0.30347 0.50000 1.00000
  H10 H 0.85446 0.69653 0.50000 1.00000
  H11 H 0.54322 0.79837 0.50000 1.00000
  H12 H 0.54322 0.20163 0.50000 1.00000
获取直接链接