导航

HEAS Data Platform · 材料科学计算数据库

Cs2OsF6

Alexandria ALEX

Alex-ID: agm029675554 · 空间群: P-31c (#163)

基础信息

化学式
Cs2OsF6
Alex-ID
agm029675554
元素数
3
位点数
18
空间群
P-31c (#163)
晶系
trigonal
体积
407.62
ų
晶胞参数 a
7.1038
Å
晶胞参数 b
7.1038
Å
晶胞参数 c
9.3281
Å
α 角
90.00
°
β 角
90.00
°
γ 角
59.99
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2OsF6
Cs
4.00 · 22.2%
Os
2.00 · 11.1%
F
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0240
eV/atom
形成能
-2.5545
eV/atom
校正后总能量
-88.9131
eV
原始总能量
-88.9131
eV

电子结构

间接带隙
0.0657
eV
直接带隙
0.0808
eV
费米能级态密度
15.6754
总磁矩
4.0000
μB

其他信息

原型 ID

AB2C6_5691_spg186

分解产物

Cs2OsF6

计算时间

2025-03-31 22:08:06.352099

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: agm029675554).

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 agm029675554
data_agm029675554
_cell_length_a     7.10375
_cell_length_b     7.10375
_cell_length_c     9.32805
_cell_angle_alpha  90.00078
_cell_angle_beta   89.99922
_cell_angle_gamma  59.99108
_cell_volume       407.62284
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  Cs3 Cs 0.33333 0.33333 0.75000 1.00000
  Cs4 Cs 0.66667 0.66667 0.25000 1.00000
  Os1 Os 0.66659 0.66659 0.75000 1.00000
  Os2 Os 0.33341 0.33341 0.25000 1.00000
  F1 F 0.43224 0.67200 0.86800 1.00000
  F2 F 0.67242 0.89539 0.86795 1.00000
  F3 F 0.10461 0.32758 0.36795 1.00000
  F4 F 0.32758 0.10461 0.13205 1.00000
  F5 F 0.67200 0.43224 0.63200 1.00000
  F6 F 0.43139 0.89614 0.63259 1.00000
  F7 F 0.10386 0.56861 0.13259 1.00000
  F8 F 0.89539 0.67242 0.63205 1.00000
  F9 F 0.56861 0.10386 0.36741 1.00000
  F10 F 0.89614 0.43139 0.86741 1.00000
  F11 F 0.32800 0.56776 0.36800 1.00000
  F12 F 0.56776 0.32800 0.13200 1.00000
获取直接链接