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K5OsS5

Alexandria ALEX

Alex-ID: agm003673440 · 空间群: C2/m (#12)

基础信息

化学式
K5OsS5
Alex-ID
agm003673440
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
328.48
ų
晶胞参数 a
5.9701
Å
晶胞参数 b
7.5913
Å
晶胞参数 c
8.3636
Å
α 角
107.89
°
β 角
90.00
°
γ 角
113.16
°

组成

元素组成(原子分数)
组成信息
化学式
K5OsS5
K
5.00 · 45.5%
Os
1.00 · 9.1%
S
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.2543
eV/atom
形成能
-0.8995
eV/atom
校正后总能量
-47.2721
eV
原始总能量
-43.9548
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
7.4546
总磁矩
2.4794
μB

其他信息

原型 ID

AB5C5_40_spg12

分解产物

Os KS

计算时间

2022-04-09 17:59:15.737811

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: agm003673440).

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 agm003673440
data_agm003673440
_cell_length_a     5.97013
_cell_length_b     7.59128
_cell_length_c     8.36358
_cell_angle_alpha  107.89105
_cell_angle_beta   90.00000
_cell_angle_gamma  113.15521
_cell_volume       328.48108
_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 0.69197 0.38394 0.30355 1.00000
  K2 K 0.66758 0.33517 0.84340 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.33242 0.66483 0.15660 1.00000
  K5 K 0.30803 0.61606 0.69645 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  S1 S 0.87611 0.75223 0.13142 1.00000
  S2 S 0.86808 0.73616 0.72875 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.13192 0.26384 0.27125 1.00000
  S5 S 0.12389 0.24777 0.86858 1.00000
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