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RbMg14Al

Alexandria ALEX

Alex-ID: agm005243265 · 空间群: P-6m2 (#187)

Alexandria Database API

基础信息

化学式
RbMg14Al
Alex-ID
agm005243265
元素数
3
位点数
16
空间群
P-6m2 (#187)
晶系
hexagonal
体积
394.73
ų
晶胞参数 a
6.5658
Å
晶胞参数 b
6.5658
Å
晶胞参数 c
10.5731
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
RbMg14Al
Rb
1.00 · 6.3%
Mg
14.00 · 87.5%
Al
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.1528
eV/atom
形成能
0.1480
eV/atom
校正后总能量
-24.6693
eV
原始总能量
-24.6693
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0087
eV
费米能级态密度
9.2727
总磁矩
0.0000
μB

其他信息

原型 ID

ABC14_2_spg38

分解产物

Mg17Al12 Rb Mg

计算时间

2023-05-07 05:17:56.411972

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: agm005243265).

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 agm005243265
data_agm005243265
_cell_length_a     6.56576
_cell_length_b     6.56576
_cell_length_c     10.57307
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       394.73111
_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 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.98807 0.49403 0.00000 1.00000
  Mg2 Mg 0.01022 0.50511 0.50000 1.00000
  Mg3 Mg 0.50597 0.01193 0.00000 1.00000
  Mg4 Mg 0.49489 0.98978 0.50000 1.00000
  Mg5 Mg 0.50597 0.49403 0.00000 1.00000
  Mg6 Mg 0.49489 0.50511 0.50000 1.00000
  Mg7 Mg 0.16965 0.83035 0.22936 1.00000
  Mg8 Mg 0.16965 0.83035 0.77064 1.00000
  Mg9 Mg 0.16965 0.33931 0.22936 1.00000
  Mg10 Mg 0.16965 0.33931 0.77064 1.00000
  Mg11 Mg 0.66069 0.83035 0.22936 1.00000
  Mg12 Mg 0.66069 0.83035 0.77064 1.00000
  Mg13 Mg 0.66667 0.33333 0.25803 1.00000
  Mg14 Mg 0.66667 0.33333 0.74197 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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