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Cs2Os(Br2F)2

Alexandria ALEX

Alex-ID: agm024656755 · 空间群: C2/m (#12)

基础信息

化学式
Cs2Os(Br2F)2
Alex-ID
agm024656755
元素数
4
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
315.63
ų
晶胞参数 a
7.5576
Å
晶胞参数 b
7.4245
Å
晶胞参数 c
7.7878
Å
α 角
59.79
°
β 角
60.68
°
γ 角
62.55
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2Os(Br2F)2
Cs
2.00 · 22.2%
Os
1.00 · 11.1%
Br
4.00 · 44.4%
F
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.4925
eV/atom
校正后总能量
-35.9075
eV
原始总能量
-35.9075
eV

电子结构

间接带隙
0.4174
eV
直接带隙
0.4315
eV
费米能级态密度
-0.1984
总磁矩
2.0000
μB

其他信息

原型 ID

AB2C2D4_3_spg139

分解产物

CsOsF6 Cs2OsBr6 CsBr Os

计算时间

2024-12-17 19:59:22

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: agm024656755).

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 agm024656755
data_agm024656755
_cell_length_a     7.55758
_cell_length_b     7.42447
_cell_length_c     7.78784
_cell_angle_alpha  59.78963
_cell_angle_beta   60.68295
_cell_angle_gamma  62.54764
_cell_volume       315.62700
_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 0.71100 0.78819 0.21241 1.00000
  Cs2 Cs 0.28900 0.21181 0.78759 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.22596 0.66683 0.27460 1.00000
  Br2 Br 0.73146 0.27002 0.22899 1.00000
  Br3 Br 0.77404 0.33317 0.72540 1.00000
  Br4 Br 0.26854 0.72998 0.77101 1.00000
  F1 F 0.62845 0.73269 0.87159 1.00000
  F2 F 0.37155 0.26731 0.12841 1.00000
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