Rb7(CoO4)2

Alexandria ALEX

Alex-ID: agm007990166 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Rb7(CoO4)2

Alex-ID

agm007990166

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,450.11

Å³

晶胞参数 a

10.5724

晶胞参数 b

6.5485

晶胞参数 c

20.9859

α 角

86.43

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

Rb7(CoO4)2

28.00 · 41.2%

8.00 · 11.8%

32.00 · 47.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.5119

eV/atom

校正后总能量

-345.5538

原始总能量

-308.0885

电子结构

间接带隙

0.0032

直接带隙

0.0149

费米能级态密度

24.0598

总磁矩

35.9997

μB

其他信息

原型 ID

A2B7C8_5_spg14

分解产物

Rb6Co2O7 Rb4CoO4 Rb3O4

计算时间

2024-09-23 10:33:36.760168

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: agm007990166).

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 agm007990166
data_agm007990166
_cell_length_a     10.57235
_cell_length_b     6.54854
_cell_length_c     20.98592
_cell_angle_alpha  86.43192
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1450.11238
_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 0.54038 0.42278 0.13627 1.00000
  Rb2 Rb 0.04038 0.57722 0.36373 1.00000
  Rb3 Rb 0.45962 0.57722 0.86373 1.00000
  Rb4 Rb 0.95962 0.42278 0.63627 1.00000
  Rb5 Rb 0.88804 0.20527 0.46974 1.00000
  Rb6 Rb 0.38804 0.79473 0.03026 1.00000
  Rb7 Rb 0.11196 0.79473 0.53026 1.00000
  Rb8 Rb 0.61196 0.20527 0.96974 1.00000
  Rb9 Rb 0.83382 0.09434 0.11386 1.00000
  Rb10 Rb 0.33382 0.90566 0.38614 1.00000
  Rb11 Rb 0.16618 0.90566 0.88614 1.00000
  Rb12 Rb 0.66618 0.09434 0.61386 1.00000
  Rb13 Rb 0.83261 0.59113 0.19416 1.00000
  Rb14 Rb 0.33261 0.40887 0.30584 1.00000
  Rb15 Rb 0.16739 0.40887 0.80584 1.00000
  Rb16 Rb 0.66739 0.59113 0.69416 1.00000
  Rb17 Rb 0.55680 0.28797 0.45135 1.00000
  Rb18 Rb 0.05680 0.71203 0.04865 1.00000
  Rb19 Rb 0.44320 0.71203 0.54865 1.00000
  Rb20 Rb 0.94320 0.28797 0.95135 1.00000
  Rb21 Rb 0.99252 0.10948 0.28422 1.00000
  Rb22 Rb 0.49252 0.89052 0.21578 1.00000
  Rb23 Rb 0.00748 0.89052 0.71578 1.00000
  Rb24 Rb 0.50748 0.10948 0.78422 1.00000
  Rb25 Rb 0.70103 0.78270 0.36476 1.00000
  Rb26 Rb 0.20103 0.21730 0.13524 1.00000
  Rb27 Rb 0.29897 0.21730 0.63524 1.00000
  Rb28 Rb 0.79897 0.78270 0.86476 1.00000
  Co1 Co 0.22046 0.28234 0.47455 1.00000
  Co2 Co 0.72046 0.71766 0.02545 1.00000
  Co3 Co 0.77954 0.71766 0.52545 1.00000
  Co4 Co 0.27954 0.28234 0.97455 1.00000
  Co5 Co 0.34197 0.71173 0.70584 1.00000
  Co6 Co 0.15803 0.71173 0.20584 1.00000
  Co7 Co 0.84197 0.28827 0.79416 1.00000
  Co8 Co 0.65803 0.28827 0.29416 1.00000
  O1 O 0.72255 0.16354 0.22840 1.00000
  O2 O 0.22255 0.83646 0.27160 1.00000
  O3 O 0.27745 0.83646 0.77160 1.00000
  O4 O 0.77745 0.16354 0.72840 1.00000
  O5 O 0.78557 0.34132 0.34594 1.00000
  O6 O 0.28557 0.65868 0.15406 1.00000
  O7 O 0.21443 0.65868 0.65406 1.00000
  O8 O 0.71443 0.34132 0.84594 1.00000
  O9 O 0.58560 0.53027 0.27051 1.00000
  O10 O 0.08560 0.46973 0.22949 1.00000
  O11 O 0.41440 0.46973 0.72949 1.00000
  O12 O 0.91440 0.53027 0.77051 1.00000
  O13 O 0.53443 0.12661 0.32739 1.00000
  O14 O 0.03443 0.87339 0.17261 1.00000
  O15 O 0.46557 0.87339 0.67261 1.00000
  O16 O 0.96557 0.12661 0.82739 1.00000
  O17 O 0.79761 0.48643 0.05455 1.00000
  O18 O 0.20239 0.51357 0.94545 1.00000
  O19 O 0.70239 0.48643 0.55455 1.00000
  O20 O 0.33918 0.10939 0.50498 1.00000
  O21 O 0.88907 0.70474 0.46229 1.00000
  O22 O 0.38907 0.29526 0.03771 1.00000
  O23 O 0.11093 0.29526 0.53771 1.00000
  O24 O 0.61093 0.70474 0.96229 1.00000
  O25 O 0.13536 0.19214 0.40804 1.00000
  O26 O 0.63536 0.80786 0.09196 1.00000
  O27 O 0.86464 0.80786 0.59196 1.00000
  O28 O 0.36464 0.19214 0.90804 1.00000
  O29 O 0.16082 0.10939 0.00498 1.00000
  O30 O 0.66082 0.89061 0.49502 1.00000
  O31 O 0.83918 0.89061 0.99502 1.00000
  O32 O 0.29761 0.51357 0.44545 1.00000

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