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RbZr2Sn9

Alexandria ALEX

Alex-ID: agm101425596 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式
RbZr2Sn9
Alex-ID
agm101425596
元素数
3
位点数
12
空间群
P6/mmm (#191)
晶系
hexagonal
体积
339.06
ų
晶胞参数 a
9.7720
Å
晶胞参数 b
9.7720
Å
晶胞参数 c
4.1000
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
RbZr2Sn9
Rb
1.00 · 8.3%
Zr
2.00 · 16.7%
Sn
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0803
eV/atom
形成能
-0.2171
eV/atom
校正后总能量
-56.6949
eV
原始总能量
-56.6949
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
5.1697
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C9_8_spg191

分解产物

RbSn2 Rb4Sn23 ZrSn2

计算时间

2025-05-21 03:39:14

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: agm101425596).

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 agm101425596
data_agm101425596
_cell_length_a     9.77201
_cell_length_b     9.77201
_cell_length_c     4.09995
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       339.06014
_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 0.00000 1.00000
  Zr1 Zr 0.33333 0.66667 0.00000 1.00000
  Zr2 Zr 0.66667 0.33333 0.00000 1.00000
  Sn1 Sn 0.19316 0.80684 0.50000 1.00000
  Sn2 Sn 0.00000 0.50000 0.00000 1.00000
  Sn3 Sn 0.50000 0.50000 0.00000 1.00000
  Sn4 Sn 0.19316 0.38632 0.50000 1.00000
  Sn5 Sn 0.80684 0.19316 0.50000 1.00000
  Sn6 Sn 0.38632 0.19316 0.50000 1.00000
  Sn7 Sn 0.80684 0.61368 0.50000 1.00000
  Sn8 Sn 0.50000 0.00000 0.00000 1.00000
  Sn9 Sn 0.61368 0.80684 0.50000 1.00000
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