Rb12Mg(ClO)4

Alexandria ALEX

Alex-ID: agm005252515 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Rb12Mg(ClO)4

Alex-ID

agm005252515

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

770.79

Å³

晶胞参数 a

7.9065

晶胞参数 b

7.8858

晶胞参数 c

12.7298

α 角

84.62

β 角

77.29

γ 角

89.37

组成

元素组成（原子分数）

组成信息

化学式

Rb12Mg(ClO)4

12.00 · 57.1%

1.00 · 4.8%

4.00 · 19.0%

能量与稳定性

凸包上方能量

0.1529

eV/atom

形成能

-1.5070

eV/atom

校正后总能量

-69.7016

原始总能量

-66.8925

电子结构

间接带隙

0.7971

直接带隙

0.9317

费米能级态密度

-0.0984

总磁矩

0.0892

μB

其他信息

原型 ID

AB4C4D12_94_spg1

分解产物

Rb4Cl2O Rb3O RbCl MgO

计算时间

2023-05-09 05:18:39.248678

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: agm005252515).

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 agm005252515
data_agm005252515
_cell_length_a     7.90651
_cell_length_b     7.88577
_cell_length_c     12.72983
_cell_angle_alpha  84.62049
_cell_angle_beta   77.28847
_cell_angle_gamma  89.36778
_cell_volume       770.78961
_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 0.16268 0.45093 0.28827 1.00000
  Rb2 Rb 0.18626 0.20939 0.56217 1.00000
  Rb3 Rb 0.22469 0.30648 0.91862 1.00000
  Rb4 Rb 0.47223 0.64614 0.02017 1.00000
  Rb5 Rb 0.22534 0.71965 0.51658 1.00000
  Rb6 Rb 0.45702 0.00568 0.28377 1.00000
  Rb7 Rb 0.45878 0.90967 0.71662 1.00000
  Rb8 Rb 0.85289 0.36609 0.13864 1.00000
  Rb9 Rb 0.71805 0.23881 0.48537 1.00000
  Rb10 Rb 0.07428 0.85876 0.04493 1.00000
  Rb11 Rb 0.75752 0.75510 0.44971 1.00000
  Rb12 Rb 0.83199 0.49731 0.70474 1.00000
  Mg1 Mg 0.61642 0.09395 0.95105 1.00000
  Cl1 Cl 0.02326 0.04731 0.28474 1.00000
  Cl2 Cl 0.55149 0.58961 0.27778 1.00000
  Cl3 Cl 0.42551 0.48146 0.68053 1.00000
  Cl4 Cl 0.88393 0.91685 0.66715 1.00000
  O1 O 0.14651 0.52958 0.07107 1.00000
  O2 O 0.97541 0.47762 0.49991 1.00000
  O3 O 0.41335 0.98690 0.93595 1.00000
  O4 O 0.45905 0.99605 0.49032 1.00000

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