Rb2Mg(SeO5)2

Alexandria ALEX

Alex-ID: agm011246576 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Rb2Mg(SeO5)2

Alex-ID

agm011246576

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

273.60

Å³

晶胞参数 a

5.0322

晶胞参数 b

7.3827

晶胞参数 c

7.9780

α 角

79.64

β 角

79.99

γ 角

71.03

组成

元素组成（原子分数）

组成信息

化学式

Rb2Mg(SeO5)2

2.00 · 13.3%

1.00 · 6.7%

2.00 · 13.3%

10.00 · 66.7%

能量与稳定性

凸包上方能量

0.0024

eV/atom

形成能

-1.6794

eV/atom

校正后总能量

-85.2845

原始总能量

-78.2616

电子结构

间接带隙

1.7186

直接带隙

1.7265

费米能级态密度

0.0000

总磁矩

1.9726

μB

其他信息

原型 ID

AB2C2D10_138_spg2

分解产物

Rb2Se2O7 Rb2Mg(SeO4)2 MgSeO4 RbO12

计算时间

2025-02-07 13:14:55

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: agm011246576).

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 agm011246576
data_agm011246576
_cell_length_a     5.03220
_cell_length_b     7.38274
_cell_length_c     7.97803
_cell_angle_alpha  79.64207
_cell_angle_beta   79.99391
_cell_angle_gamma  71.02621
_cell_volume       273.59773
_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 0.16638 0.62453 0.71037 1.00000
  Rb2 Rb 0.83362 0.37547 0.28963 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.14652 0.78215 0.17550 1.00000
  Se2 Se 0.85348 0.21785 0.82450 1.00000
  O1 O 0.18002 0.98721 0.22185 1.00000
  O2 O 0.81998 0.01279 0.77815 1.00000
  O3 O 0.81735 0.80220 0.14205 1.00000
  O4 O 0.18265 0.19780 0.85795 1.00000
  O5 O 0.37159 0.75201 0.99130 1.00000
  O6 O 0.62841 0.24799 0.00870 1.00000
  O7 O 0.23594 0.59772 0.32953 1.00000
  O8 O 0.76406 0.40228 0.67047 1.00000
  O9 O 0.46006 0.08748 0.47656 1.00000
  O10 O 0.53994 0.91252 0.52344 1.00000

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