Rb5Sc2O6

Alexandria ALEX

Alex-ID: agm005648351 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Rb5Sc2O6

Alex-ID

agm005648351

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

633.81

Å³

晶胞参数 a

6.8604

晶胞参数 b

6.8604

晶胞参数 c

15.1080

α 角

81.41

β 角

81.41

γ 角

64.91

组成

元素组成（原子分数）

组成信息

化学式

Rb5Sc2O6

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0842

eV/atom

形成能

-2.2986

eV/atom

校正后总能量

-154.2638

原始总能量

-145.8363

电子结构

间接带隙

0.0058

直接带隙

0.0067

费米能级态密度

20.1915

总磁矩

2.1582

μB

其他信息

原型 ID

A2B5C6_132_spg15

分解产物

RbScO2 Rb3ScO3 Rb2O3

计算时间

2023-06-21 19:12:00.313414

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: agm005648351).

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 agm005648351
data_agm005648351
_cell_length_a     6.86038
_cell_length_b     6.86038
_cell_length_c     15.10797
_cell_angle_alpha  81.41316
_cell_angle_beta   81.41317
_cell_angle_gamma  64.91218
_cell_volume       633.81111
_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 0.68306 0.21423 0.99876 1.00000
  Rb2 Rb 0.78577 0.31694 0.50124 1.00000
  Rb3 Rb 0.31694 0.78577 0.00124 1.00000
  Rb4 Rb 0.21423 0.68306 0.49876 1.00000
  Rb5 Rb 0.76794 0.93126 0.71217 1.00000
  Rb6 Rb 0.06874 0.23206 0.78783 1.00000
  Rb7 Rb 0.23206 0.06874 0.28783 1.00000
  Rb8 Rb 0.93126 0.76794 0.21217 1.00000
  Rb9 Rb 0.38645 0.61355 0.75000 1.00000
  Rb10 Rb 0.61355 0.38645 0.25000 1.00000
  Sc1 Sc 0.34798 0.10085 0.57449 1.00000
  Sc2 Sc 0.89915 0.65202 0.92551 1.00000
  Sc3 Sc 0.65202 0.89915 0.42551 1.00000
  Sc4 Sc 0.10085 0.34798 0.07449 1.00000
  O1 O 0.10285 0.02838 0.62249 1.00000
  O2 O 0.97162 0.89715 0.87751 1.00000
  O3 O 0.89715 0.97162 0.37751 1.00000
  O4 O 0.02838 0.10285 0.12249 1.00000
  O5 O 0.38879 0.30170 0.64306 1.00000
  O6 O 0.69830 0.61121 0.85694 1.00000
  O7 O 0.61121 0.69830 0.35694 1.00000
  O8 O 0.30170 0.38879 0.14306 1.00000
  O9 O 0.62246 0.82450 0.56050 1.00000
  O10 O 0.17550 0.37754 0.93950 1.00000
  O11 O 0.37754 0.17550 0.43950 1.00000
  O12 O 0.82450 0.62246 0.06050 1.00000

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