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Cs2CuRh3F12

Alexandria ALEX

Alex-ID: agm030263141 · 空间群: R-3m (#166)

基础信息

化学式
Cs2CuRh3F12
Alex-ID
agm030263141
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
303.19
ų
晶胞参数 a
7.6102
Å
晶胞参数 b
7.6102
Å
晶胞参数 c
7.6102
Å
α 角
58.81
°
β 角
58.81
°
γ 角
58.81
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2CuRh3F12
Cs
2.00 · 11.1%
Cu
1.00 · 5.6%
Rh
3.00 · 16.7%
F
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0076
eV/atom
形成能
-2.1274
eV/atom
校正后总能量
-83.2662
eV
原始总能量
-83.2662
eV

电子结构

间接带隙
0.0054
eV
直接带隙
0.0054
eV
费米能级态密度
7.4806
总磁矩
-0.0769
μB

其他信息

原型 ID

AB2C3D12_95_spg166

分解产物

CsCuRhF6 Cs2RhF6 Rh RhF3

计算时间

2024-12-21 10:42:07

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: agm030263141).

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 agm030263141
data_agm030263141
_cell_length_a     7.61018
_cell_length_b     7.61018
_cell_length_c     7.61018
_cell_angle_alpha  58.81096
_cell_angle_beta   58.81096
_cell_angle_gamma  58.81096
_cell_volume       303.18959
_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 0.63153 0.63153 0.63153 1.00000
  Cs2 Cs 0.36847 0.36847 0.36847 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
  F1 F 0.32680 0.32680 0.92166 1.00000
  F2 F 0.92775 0.92775 0.32854 1.00000
  F3 F 0.92775 0.32854 0.92775 1.00000
  F4 F 0.32680 0.92166 0.32680 1.00000
  F5 F 0.32854 0.92775 0.92775 1.00000
  F6 F 0.92166 0.32680 0.32680 1.00000
  F7 F 0.67320 0.67320 0.07834 1.00000
  F8 F 0.07225 0.07225 0.67146 1.00000
  F9 F 0.07225 0.67146 0.07225 1.00000
  F10 F 0.67320 0.07834 0.67320 1.00000
  F11 F 0.67146 0.07225 0.07225 1.00000
  F12 F 0.07834 0.67320 0.67320 1.00000
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