导航

HEAS Data Platform · 材料科学计算数据库

Zn5H12Os

Alexandria ALEX

Alex-ID: agm006571367 · 空间群: C2/m (#12)

基础信息

化学式
Zn5H12Os
Alex-ID
agm006571367
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
174.84
ų
晶胞参数 a
4.6935
Å
晶胞参数 b
4.6935
Å
晶胞参数 c
9.1883
Å
α 角
91.93
°
β 角
91.93
°
γ 角
120.03
°

组成

元素组成(原子分数)
组成信息
化学式
Zn5H12Os
Zn
5.00 · 27.8%
H
12.00 · 66.7%
Os
1.00 · 5.6%

能量与稳定性

凸包上方能量
0.1447
eV/atom
形成能
0.0676
eV/atom
校正后总能量
-55.2817
eV
原始总能量
-55.2817
eV

电子结构

间接带隙
2.7031
eV
直接带隙
2.8335
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C12_18_spg12

分解产物

ZnH2 ZnH8Os Zn

计算时间

2024-01-28 21:10:30.405529

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: agm006571367).

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 agm006571367
data_agm006571367
_cell_length_a     4.69355
_cell_length_b     4.69355
_cell_length_c     9.18829
_cell_angle_alpha  91.92876
_cell_angle_beta   91.92876
_cell_angle_gamma  120.03158
_cell_volume       174.84058
_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
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.16663 0.83337 0.50000 1.00000
  Zn3 Zn 0.83337 0.16663 0.50000 1.00000
  Zn4 Zn 0.66664 0.33336 0.00000 1.00000
  Zn5 Zn 0.33336 0.66664 0.00000 1.00000
  H1 H 0.15578 0.15578 0.39174 1.00000
  H2 H 0.84422 0.84422 0.60826 1.00000
  H3 H 0.24401 0.24401 0.86954 1.00000
  H4 H 0.75599 0.75599 0.13046 1.00000
  H5 H 0.98294 0.71951 0.87068 1.00000
  H6 H 0.28049 0.01706 0.12932 1.00000
  H7 H 0.71951 0.98294 0.87068 1.00000
  H8 H 0.01706 0.28049 0.12932 1.00000
  H9 H 0.18146 0.51802 0.61143 1.00000
  H10 H 0.51802 0.18146 0.61143 1.00000
  H11 H 0.48198 0.81854 0.38857 1.00000
  H12 H 0.81854 0.48198 0.38857 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
获取直接链接