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Rb2MgAlGe2

Alexandria ALEX

Alex-ID: agm004754758 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式
Rb2MgAlGe2
Alex-ID
agm004754758
元素数
4
位点数
12
空间群
Ibam (#72)
晶系
orthorhombic
体积
362.44
ų
晶胞参数 a
6.4665
Å
晶胞参数 b
6.4317
Å
晶胞参数 c
9.8354
Å
α 角
109.08
°
β 角
109.19
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2MgAlGe2
Rb
4.00 · 33.3%
Mg
2.00 · 16.7%
Al
2.00 · 16.7%
Ge
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0264
eV/atom
形成能
-0.1620
eV/atom
校正后总能量
-34.9636
eV
原始总能量
-34.9636
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0024
eV
费米能级态密度
8.0721
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2_33_spg72

分解产物

RbAlGe Mg2Ge Rb RbGe

计算时间

2022-07-11 09:20:25.105174

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: agm004754758).

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 agm004754758
data_agm004754758
_cell_length_a     6.46646
_cell_length_b     6.43173
_cell_length_c     9.83544
_cell_angle_alpha  109.08477
_cell_angle_beta   109.19185
_cell_angle_gamma  90.00000
_cell_volume       362.43517
_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 0.41515 0.17108 0.34216 1.00000
  Rb2 Rb 0.58485 0.82892 0.65784 1.00000
  Rb3 Rb 0.07299 0.32892 0.65784 1.00000
  Rb4 Rb 0.92701 0.67108 0.34216 1.00000
  Mg1 Mg 0.00000 0.75000 0.00000 1.00000
  Mg2 Mg 0.00000 0.25000 0.00000 1.00000
  Al1 Al 0.50000 0.75000 0.00000 1.00000
  Al2 Al 0.50000 0.25000 0.00000 1.00000
  Ge1 Ge 0.81464 0.08557 0.17114 1.00000
  Ge2 Ge 0.35650 0.58557 0.17114 1.00000
  Ge3 Ge 0.64350 0.41443 0.82886 1.00000
  Ge4 Ge 0.18536 0.91443 0.82886 1.00000
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