K2ZnH8Os

Alexandria ALEX

Alex-ID: agm089933244 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

K2ZnH8Os

Alex-ID

agm089933244

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

160.29

Å³

晶胞参数 a

4.8410

晶胞参数 b

6.6340

晶胞参数 c

6.4687

α 角

50.81

β 角

84.68

γ 角

87.54

组成

元素组成（原子分数）

组成信息

化学式

K2ZnH8Os

2.00 · 16.7%

1.00 · 8.3%

8.00 · 66.7%

1.00 · 8.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.3035

eV/atom

校正后总能量

-44.2721

原始总能量

-44.2721

电子结构

间接带隙

2.8487

直接带隙

2.9807

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_928_spg12

分解产物

K2ZnH8Os

计算时间

2025-03-22 05:49:47

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: agm089933244).

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

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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 agm089933244
data_agm089933244
_cell_length_a     4.84103
_cell_length_b     6.63399
_cell_length_c     6.46865
_cell_angle_alpha  50.81265
_cell_angle_beta   84.68350
_cell_angle_gamma  87.54293
_cell_volume       160.29235
_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
  K1 K 0.59665 0.50975 0.76404 1.00000
  K2 K 0.08698 0.27326 0.38146 1.00000
  Zn1 Zn 0.58323 0.80197 0.10670 1.00000
  H1 H 0.12559 0.78937 0.98801 1.00000
  H2 H 0.08769 0.29055 0.94771 1.00000
  H3 H 0.83505 0.09749 0.85116 1.00000
  H4 H 0.02592 0.67457 0.35813 1.00000
  H5 H 0.84637 0.99456 0.27237 1.00000
  H6 H 0.31592 0.12922 0.81000 1.00000
  H7 H 0.32247 0.95458 0.26091 1.00000
  H8 H 0.59501 0.50835 0.18387 1.00000
  Os1 Os 0.07913 0.97632 0.07565 1.00000

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