Li2ZnH6Os

Alexandria ALEX

Alex-ID: agm007406089 · 空间群: P312 (#149)

Alexandria Database API

基础信息

化学式

Li2ZnH6Os

Alex-ID

agm007406089

元素数

位点数

空间群

P312 (#149)

晶系

trigonal

体积

99.31

Å³

晶胞参数 a

4.6958

晶胞参数 b

4.6936

晶胞参数 c

5.2025

α 角

90.93

β 角

89.55

γ 角

119.97

组成

元素组成（原子分数）

组成信息

化学式

Li2ZnH6Os

2.00 · 20.0%

1.00 · 10.0%

6.00 · 60.0%

1.00 · 10.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.3494

eV/atom

校正后总能量

-39.2683

原始总能量

-39.2683

电子结构

间接带隙

2.7901

直接带隙

2.8349

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_1123_spg5

分解产物

Li2ZnH6Os

计算时间

2024-12-10 22:36:50

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: agm007406089).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm007406089
data_agm007406089
_cell_length_a     4.69576
_cell_length_b     4.69357
_cell_length_c     5.20246
_cell_angle_alpha  90.92769
_cell_angle_beta   89.54654
_cell_angle_gamma  119.97269
_cell_volume       99.31409
_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 0.28288 0.56615 0.90012 1.00000
  Li2 Li 0.95058 0.89998 0.39983 1.00000
  Zn1 Zn 0.61763 0.23325 0.89970 1.00000
  H1 H 0.65450 0.86590 0.69055 1.00000
  H2 H 0.98052 0.63255 0.68816 1.00000
  H3 H 0.21632 0.87358 0.10864 1.00000
  H4 H 0.21617 0.19208 0.69131 1.00000
  H5 H 0.98059 0.19715 0.11160 1.00000
  H6 H 0.65474 0.63772 0.10919 1.00000
  Os1 Os 0.95003 0.89958 0.89987 1.00000

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