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RbMg

Alexandria ALEX

Alex-ID: agm005262136 · 空间群: Amm2 (#38)

基础信息

化学式
RbMg
Alex-ID
agm005262136
元素数
2
位点数
6
空间群
Amm2 (#38)
晶系
orthorhombic
体积
321.96
ų
晶胞参数 a
7.8096
Å
晶胞参数 b
7.8096
Å
晶胞参数 c
5.3219
Å
α 角
90.00
°
β 角
90.00
°
γ 角
97.28
°

组成

元素组成(原子分数)
组成信息
化学式
RbMg
Rb
3.00 · 50.0%
Mg
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.1880
eV/atom
形成能
0.1880
eV/atom
校正后总能量
-6.5586
eV
原始总能量
-6.5586
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.7080
总磁矩
-0.0001
μB

其他信息

原型 ID

AB_3384_spg38

分解产物

Mg Rb

计算时间

2023-04-20 21:18:17.515767

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: agm005262136).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005262136
data_agm005262136
_cell_length_a     7.80955
_cell_length_b     7.80955
_cell_length_c     5.32185
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  97.27791
_cell_volume       321.96000
_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 0.88838 0.88838 0.50000 1.00000
  Rb2 Rb 0.05066 0.43264 0.00000 1.00000
  Rb3 Rb 0.43264 0.05066 0.00000 1.00000
  Mg1 Mg 0.39593 0.65750 0.50000 1.00000
  Mg2 Mg 0.57489 0.57489 0.00000 1.00000
  Mg3 Mg 0.65750 0.39593 0.50000 1.00000
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