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RbSr2I2

Alexandria ALEX

Alex-ID: agm003010071 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
RbSr2I2
Alex-ID
agm003010071
元素数
3
位点数
10
空间群
P4/mbm (#127)
晶系
tetragonal
体积
448.53
ų
晶胞参数 a
10.2189
Å
晶胞参数 b
10.2189
Å
晶胞参数 c
4.2952
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
RbSr2I2
I
4.00 · 40.0%
Sr
4.00 · 40.0%
Rb
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.4146
eV/atom
形成能
-0.7039
eV/atom
校正后总能量
-21.9328
eV
原始总能量
-21.9328
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
6.9239
总磁矩
1.3110
μB

其他信息

原型 ID

AB2C2_3_spg127

分解产物

Rb2SrI4 Sr

计算时间

2017-07-20 03:41:16

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: agm003010071).

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 agm003010071
data_agm003010071
_cell_length_a     10.21889
_cell_length_b     10.21889
_cell_length_c     4.29516
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       448.52504
_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
  I1 I 0.36733 0.86733 0.00000 1.00000
  I2 I 0.86733 0.63267 0.00000 1.00000
  I3 I 0.63267 0.13267 0.00000 1.00000
  I4 I 0.13267 0.36733 0.00000 1.00000
  Sr1 Sr 0.15929 0.65929 0.50000 1.00000
  Sr2 Sr 0.65929 0.84071 0.50000 1.00000
  Sr3 Sr 0.84071 0.34071 0.50000 1.00000
  Sr4 Sr 0.34071 0.15929 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.50000 0.00000 1.00000
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