K(OsO4)2

Alexandria ALEX

Alex-ID: agm014338070 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

K(OsO4)2

Alex-ID

agm014338070

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

218.50

Å³

晶胞参数 a

6.5873

晶胞参数 b

6.5873

晶胞参数 c

7.0319

α 角

68.43

β 角

111.57

γ 角

128.32

组成

元素组成（原子分数）

组成信息

化学式

K(OsO4)2

1.00 · 9.1%

2.00 · 18.2%

8.00 · 72.7%

能量与稳定性

凸包上方能量

0.0358

eV/atom

形成能

-1.6323

eV/atom

校正后总能量

-81.1827

原始总能量

-75.5644

电子结构

间接带隙

0.0000

直接带隙

0.0062

费米能级态密度

7.0959

总磁矩

1.1036

μB

其他信息

原型 ID

AB2C8_308_spg12

分解产物

K(OsO4)2

计算时间

2025-03-02 00:39:17

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: agm014338070).

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 agm014338070
data_agm014338070
_cell_length_a     6.58730
_cell_length_b     6.58730
_cell_length_c     7.03193
_cell_angle_alpha  68.42540
_cell_angle_beta   111.57460
_cell_angle_gamma  128.31962
_cell_volume       218.50412
_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 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.20555 0.79445 0.69602 1.00000
  Os2 Os 0.79445 0.20555 0.30398 1.00000
  O1 O 0.61106 0.90347 0.22774 1.00000
  O2 O 0.90347 0.61106 0.77226 1.00000
  O3 O 0.15808 0.84192 0.42499 1.00000
  O4 O 0.84192 0.15808 0.57501 1.00000
  O5 O 0.09653 0.38894 0.22774 1.00000
  O6 O 0.38894 0.09653 0.77226 1.00000
  O7 O 0.36647 0.63353 0.81821 1.00000
  O8 O 0.63353 0.36647 0.18179 1.00000

获取直接链接