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RbMgSn3

Alexandria ALEX

Alex-ID: agm005807201 · 空间群: P2_1/c (#14)

基础信息

化学式
RbMgSn3
Alex-ID
agm005807201
元素数
3
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
683.77
ų
晶胞参数 a
7.3735
Å
晶胞参数 b
10.0282
Å
晶胞参数 c
10.2508
Å
α 角
115.57
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
RbMgSn3
Rb
4.00 · 20.0%
Mg
4.00 · 20.0%
Sn
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1089
eV/atom
形成能
-0.0940
eV/atom
校正后总能量
-60.1622
eV
原始总能量
-60.1622
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1411
eV
费米能级态密度
8.4332
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_8240_spg14

分解产物

Rb3Mg18Sn11 RbSn2 Rb4Sn23

计算时间

2023-07-04 18:32:02.781571

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: agm005807201).

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 agm005807201
data_agm005807201
_cell_length_a     7.37353
_cell_length_b     10.02825
_cell_length_c     10.25082
_cell_angle_alpha  115.56609
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       683.76687
_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 0.95896 0.63425 0.21564 1.00000
  Rb2 Rb 0.04104 0.36575 0.78436 1.00000
  Rb3 Rb 0.45896 0.36575 0.28436 1.00000
  Rb4 Rb 0.54104 0.63425 0.71564 1.00000
  Mg1 Mg 0.14774 0.95393 0.59917 1.00000
  Mg2 Mg 0.85226 0.04607 0.40083 1.00000
  Mg3 Mg 0.64774 0.04607 0.90083 1.00000
  Mg4 Mg 0.35226 0.95393 0.09917 1.00000
  Sn1 Sn 0.25128 0.08747 0.40134 1.00000
  Sn2 Sn 0.74872 0.91253 0.59866 1.00000
  Sn3 Sn 0.75128 0.91253 0.09866 1.00000
  Sn4 Sn 0.24872 0.08747 0.90134 1.00000
  Sn5 Sn 0.43871 0.79225 0.39638 1.00000
  Sn6 Sn 0.56129 0.20775 0.60362 1.00000
  Sn7 Sn 0.93871 0.20775 0.10362 1.00000
  Sn8 Sn 0.06129 0.79225 0.89638 1.00000
  Sn9 Sn 0.04184 0.65692 0.57968 1.00000
  Sn10 Sn 0.95816 0.34308 0.42032 1.00000
  Sn11 Sn 0.54184 0.34308 0.92032 1.00000
  Sn12 Sn 0.45816 0.65692 0.07968 1.00000
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