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Rb4Sr12Pt

Alexandria ALEX

Alex-ID: agm099453055 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Rb4Sr12Pt
Alex-ID
agm099453055
元素数
3
位点数
17
空间群
P4/mmm (#123)
晶系
tetragonal
体积
965.89
ų
晶胞参数 a
12.5186
Å
晶胞参数 b
12.5186
Å
晶胞参数 c
6.1634
Å
α 角
90.00
°
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
Rb4Sr12Pt
Rb
4.00 · 23.5%
Sr
12.00 · 70.6%
Pt
1.00 · 5.9%

能量与稳定性

凸包上方能量
0.1184
eV/atom
形成能
-0.0169
eV/atom
校正后总能量
-30.5198
eV
原始总能量
-30.5198
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
18.3090
总磁矩
-0.0001
μB

其他信息

原型 ID

AB4C12_703_spg1

分解产物

Sr6Pt Rb Sr

计算时间

2025-04-21 05:59:24

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: agm099453055).

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 agm099453055
data_agm099453055
_cell_length_a     12.51858
_cell_length_b     12.51858
_cell_length_c     6.16339
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       965.89442
_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 0.74949 0.74949 0.00000 1.00000
  Rb2 Rb 0.25051 0.74949 0.00000 1.00000
  Rb3 Rb 0.74949 0.25051 0.00000 1.00000
  Rb4 Rb 0.25051 0.25051 0.00000 1.00000
  Sr1 Sr 0.00000 0.75959 0.50000 1.00000
  Sr2 Sr 0.50000 0.74976 0.50000 1.00000
  Sr3 Sr 0.00000 0.24041 0.50000 1.00000
  Sr4 Sr 0.50000 0.25024 0.50000 1.00000
  Sr5 Sr 0.75959 0.00000 0.50000 1.00000
  Sr6 Sr 0.24041 0.00000 0.50000 1.00000
  Sr7 Sr 0.74976 0.50000 0.50000 1.00000
  Sr8 Sr 0.25024 0.50000 0.50000 1.00000
  Sr9 Sr 0.00000 0.00000 0.00000 1.00000
  Sr10 Sr 0.50000 0.00000 0.00000 1.00000
  Sr11 Sr 0.00000 0.50000 0.00000 1.00000
  Sr12 Sr 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
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