Rb5Cr2O6

Alexandria ALEX

Alex-ID: agm005672748 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Rb5Cr2O6

Alex-ID

agm005672748

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

574.61

Å³

晶胞参数 a

6.5598

晶胞参数 b

6.5598

晶胞参数 c

14.9081

α 角

81.82

β 角

81.82

γ 角

65.34

组成

元素组成（原子分数）

组成信息

化学式

Rb5Cr2O6

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0839

eV/atom

形成能

-1.7761

eV/atom

校正后总能量

-153.8453

原始总能量

-137.3658

电子结构

间接带隙

0.4714

直接带隙

0.4714

费米能级态密度

0.6679

总磁矩

5.9992

μB

其他信息

原型 ID

A2B5C6_3_spg15

分解产物

RbCrO2 Rb4CrO4

计算时间

2023-06-20 09:49:03.838852

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: agm005672748).

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 agm005672748
data_agm005672748
_cell_length_a     6.55981
_cell_length_b     6.55981
_cell_length_c     14.90813
_cell_angle_alpha  81.82090
_cell_angle_beta   81.82090
_cell_angle_gamma  65.33765
_cell_volume       574.60954
_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 0.67165 0.19933 0.99560 1.00000
  Rb2 Rb 0.80067 0.32835 0.50440 1.00000
  Rb3 Rb 0.32835 0.80067 0.00440 1.00000
  Rb4 Rb 0.19933 0.67165 0.49560 1.00000
  Rb5 Rb 0.78618 0.90758 0.70990 1.00000
  Rb6 Rb 0.09242 0.21382 0.79010 1.00000
  Rb7 Rb 0.21382 0.09242 0.29010 1.00000
  Rb8 Rb 0.90758 0.78618 0.20990 1.00000
  Rb9 Rb 0.39738 0.60262 0.75000 1.00000
  Rb10 Rb 0.60262 0.39738 0.25000 1.00000
  Cr1 Cr 0.36439 0.08755 0.57525 1.00000
  Cr2 Cr 0.91246 0.63561 0.92475 1.00000
  Cr3 Cr 0.63561 0.91246 0.42475 1.00000
  Cr4 Cr 0.08754 0.36439 0.07525 1.00000
  O1 O 0.13994 0.01102 0.62590 1.00000
  O2 O 0.98898 0.86006 0.87410 1.00000
  O3 O 0.86006 0.98898 0.37410 1.00000
  O4 O 0.01102 0.13994 0.12590 1.00000
  O5 O 0.40050 0.27988 0.63981 1.00000
  O6 O 0.72012 0.59950 0.86019 1.00000
  O7 O 0.59950 0.72012 0.36019 1.00000
  O8 O 0.27988 0.40050 0.13981 1.00000
  O9 O 0.63875 0.82477 0.55212 1.00000
  O10 O 0.17523 0.36125 0.94788 1.00000
  O11 O 0.36125 0.17523 0.44788 1.00000
  O12 O 0.82477 0.63875 0.05212 1.00000

获取直接链接