Cs2RbFeF6

Alexandria ALEX

Alex-ID: agm002271192 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

Cs2RbFeF6

Alex-ID

agm002271192

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

198.97

Å³

晶胞参数 a

6.5492

晶胞参数 b

6.5575

晶胞参数 c

6.5494

α 角

60.04

β 角

59.98

γ 角

60.04

组成

元素组成（原子分数）

组成信息

化学式

Cs2RbFeF6

2.00 · 20.0%

1.00 · 10.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.2092

eV/atom

形成能

-2.7757

eV/atom

校正后总能量

-47.4237

原始总能量

-44.6907

电子结构

间接带隙

3.3114

直接带隙

3.3538

费米能级态密度

0.0000

总磁矩

1.0000

μB

其他信息

原型 ID

ABC2D6_1_spg225

分解产物

Rb3FeF6 Cs3FeF6

计算时间

2019-01-07 23:25:24

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: agm002271192).

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 agm002271192
data_agm002271192
_cell_length_a     6.54917
_cell_length_b     6.55749
_cell_length_c     6.54940
_cell_angle_alpha  60.04081
_cell_angle_beta   59.97585
_cell_angle_gamma  60.03865
_cell_volume       198.97167
_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 0.74968 0.75156 0.74930 1.00000
  Cs2 Cs 0.25030 0.24842 0.25066 1.00000
  Fe1 Fe 0.00001 0.99998 0.99999 1.00000
  Rb1 Rb 0.50000 0.49999 0.49998 1.00000
  F1 F 0.20748 0.79414 0.79115 1.00000
  F2 F 0.79251 0.20595 0.79245 1.00000
  F3 F 0.79117 0.79414 0.20740 1.00000
  F4 F 0.20883 0.20583 0.79257 1.00000
  F5 F 0.79252 0.20583 0.20881 1.00000
  F6 F 0.20749 0.79402 0.20751 1.00000

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