导航

HEAS Data Platform · 材料科学计算数据库

Na5H6Os

Alexandria ALEX

Alex-ID: agm006136114 · 空间群: C2/m (#12)

基础信息

化学式
Na5H6Os
Alex-ID
agm006136114
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
153.24
ų
晶胞参数 a
5.5951
Å
晶胞参数 b
5.5644
Å
晶胞参数 c
5.8452
Å
α 角
61.58
°
β 角
82.11
°
γ 角
73.23
°

组成

元素组成(原子分数)
组成信息
化学式
Na5H6Os
Na
5.00 · 41.7%
H
6.00 · 50.0%
Os
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0933
eV/atom
形成能
-0.1976
eV/atom
校正后总能量
-39.6344
eV
原始总能量
-39.6344
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0300
eV
费米能级态密度
1.9968
总磁矩
0.5947
μB

其他信息

原型 ID

AB5C6_83_spg12

分解产物

Na4H6Os Na

计算时间

2023-07-11 09:28:52.315048

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: agm006136114).

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 agm006136114
data_agm006136114
_cell_length_a     5.59506
_cell_length_b     5.56441
_cell_length_c     5.84524
_cell_angle_alpha  61.57589
_cell_angle_beta   82.10786
_cell_angle_gamma  73.23125
_cell_volume       153.23715
_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
  Na1 Na 0.50000 0.14669 0.70663 1.00000
  Na2 Na 0.00000 0.67089 0.65822 1.00000
  Na3 Na 1.00000 0.32911 0.34178 1.00000
  Na4 Na 0.50000 0.50000 0.00000 1.00000
  Na5 Na 0.50000 0.85331 0.29337 1.00000
  H1 H 0.81394 0.79477 1.00000 1.00000
  H2 H 0.81308 0.06606 0.23984 1.00000
  H3 H 0.18691 0.69410 0.23984 1.00000
  H4 H 0.18692 0.93394 0.76016 1.00000
  H5 H 0.81309 0.30590 0.76016 1.00000
  H6 H 0.18606 0.20523 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
获取直接链接