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Rb4Sr3Zn4

Alexandria ALEX

Alex-ID: agm009654749 · 空间群: P-1 (#2)

基础信息

化学式
Rb4Sr3Zn4
Alex-ID
agm009654749
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
509.38
ų
晶胞参数 a
4.2626
Å
晶胞参数 b
4.2600
Å
晶胞参数 c
28.2517
Å
α 角
84.95
°
β 角
94.57
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Rb4Sr3Zn4
Rb
4.00 · 36.4%
Sr
3.00 · 27.3%
Zn
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1890
eV/atom
形成能
0.0524
eV/atom
校正后总能量
-13.4756
eV
原始总能量
-13.4756
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
10.5598
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_55_spg71

分解产物

SrZn SrZn2 Rb

计算时间

2024-06-06 14:54:43.811601

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: agm009654749).

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 agm009654749
data_agm009654749
_cell_length_a     4.26257
_cell_length_b     4.25998
_cell_length_c     28.25172
_cell_angle_alpha  84.95385
_cell_angle_beta   94.57223
_cell_angle_gamma  90.00453
_cell_volume       509.37974
_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 0.06996 0.61231 0.06734 1.00000
  Rb2 Rb 0.84231 0.78438 0.63470 1.00000
  Rb3 Rb 0.42770 0.26177 0.79120 1.00000
  Rb4 Rb 0.19899 0.44041 0.35819 1.00000
  Sr1 Sr 0.50404 0.18792 0.93465 1.00000
  Sr2 Sr 0.76386 0.86215 0.49118 1.00000
  Sr3 Sr 0.13604 0.52705 0.21266 1.00000
  Zn1 Zn 0.61175 0.05469 0.16454 1.00000
  Zn2 Zn 0.66015 0.99885 0.26081 1.00000
  Zn3 Zn 0.29172 0.33193 0.54383 1.00000
  Zn4 Zn 0.97588 0.71743 0.88209 1.00000
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