导航

HEAS Data Platform · 材料科学计算数据库

TaH6Os

Alexandria ALEX

Alex-ID: agm127750010 · 空间群: Cm (#8)

基础信息

化学式
TaH6Os
Alex-ID
agm127750010
元素数
3
位点数
8
空间群
Cm (#8)
晶系
monoclinic
体积
58.85
ų
晶胞参数 a
2.9909
Å
晶胞参数 b
5.0077
Å
晶胞参数 c
4.5154
Å
α 角
67.01
°
β 角
89.83
°
γ 角
107.41
°

组成

元素组成(原子分数)
组成信息
化学式
TaH6Os
Ta
1.00 · 12.5%
H
6.00 · 75.0%
Os
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.1339
eV/atom
形成能
0.0445
eV/atom
校正后总能量
-42.1647
eV
原始总能量
-42.1647
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.0351
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_91_spg121

分解产物

Ta2H2Os H2 TaOs7

计算时间

2025-06-26 12:49:04

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: agm127750010).

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 agm127750010
data_agm127750010
_cell_length_a     2.99091
_cell_length_b     5.00767
_cell_length_c     4.51539
_cell_angle_alpha  67.01386
_cell_angle_beta   89.83118
_cell_angle_gamma  107.40862
_cell_volume       58.85284
_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
  Ta1 Ta 0.83716 0.98684 0.86704 1.00000
  H1 H 0.37866 0.07149 0.07762 1.00000
  H2 H 0.21890 0.75120 0.89157 1.00000
  H3 H 0.15237 0.61338 0.31806 1.00000
  H4 H 0.43811 0.18857 0.51683 1.00000
  H5 H 0.05613 0.42573 0.81438 1.00000
  H6 H 0.80693 0.92649 0.45861 1.00000
  Os1 Os 0.61174 0.53629 0.55589 1.00000
获取直接链接