Rb3RhF6

Alexandria ALEX

Alex-ID: agm014042001 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式

Rb3RhF6

Alex-ID

agm014042001

元素数

位点数

空间群

Pmmn (#59)

晶系

orthorhombic

体积

409.70

Å³

晶胞参数 a

6.2012

晶胞参数 b

7.1492

晶胞参数 c

9.2413

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Rb3RhF6

6.00 · 30.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0090

eV/atom

形成能

-2.6231

eV/atom

校正后总能量

-90.0172

原始总能量

-90.0172

电子结构

间接带隙

1.8903

直接带隙

1.8905

费米能级态密度

0.0000

总磁矩

0.3873

μB

其他信息

原型 ID

AB3C6_1177_spg14

分解产物

Rb3RhF6

计算时间

2024-12-03 03:50:16

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: agm014042001).

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 agm014042001
data_agm014042001
_cell_length_a     6.20117
_cell_length_b     7.14918
_cell_length_c     9.24127
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       409.69610
_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
  Rb1 Rb 0.50000 0.80651 0.50000 1.00000
  Rb2 Rb 0.00000 0.19349 0.00000 1.00000
  Rb3 Rb 0.00000 0.69248 0.22113 1.00000
  Rb4 Rb 0.50000 0.30752 0.72113 1.00000
  Rb5 Rb 0.00000 0.69248 0.77887 1.00000
  Rb6 Rb 0.50000 0.30752 0.27887 1.00000
  Rh1 Rh 0.00000 0.29946 0.50000 1.00000
  Rh2 Rh 0.50000 0.70054 0.00000 1.00000
  F1 F 0.00000 0.30066 0.28127 1.00000
  F2 F 0.00000 0.30066 0.71873 1.00000
  F3 F 0.50000 0.69934 0.21873 1.00000
  F4 F 0.50000 0.69934 0.78127 1.00000
  F5 F 0.77161 0.50210 0.50000 1.00000
  F6 F 0.22839 0.50210 0.50000 1.00000
  F7 F 0.76616 0.10382 0.50000 1.00000
  F8 F 0.23384 0.10382 0.50000 1.00000
  F9 F 0.26616 0.89618 0.00000 1.00000
  F10 F 0.73384 0.89618 0.00000 1.00000
  F11 F 0.72839 0.49790 0.00000 1.00000
  F12 F 0.27161 0.49790 0.00000 1.00000

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