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CsSrI3

Alexandria ALEX

Alex-ID: agm003147828 · 空间群: C2/c (#15)

基础信息

化学式
CsSrI3
Alex-ID
agm003147828
元素数
3
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
1,185.54
ų
晶胞参数 a
21.5489
Å
晶胞参数 b
11.8976
Å
晶胞参数 c
11.8976
Å
α 角
103.08
°
β 角
135.89
°
γ 角
44.11
°

组成

元素组成(原子分数)
组成信息
化学式
CsSrI3
Cs
4.00 · 20.0%
I
12.00 · 60.0%
Sr
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0241
eV/atom
形成能
-1.6370
eV/atom
校正后总能量
-61.5254
eV
原始总能量
-61.5253
eV

电子结构

间接带隙
3.9527
eV
直接带隙
3.9527
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_3943_spg15

分解产物

CsSrI3

计算时间

2023-03-26 22:24:13.275908

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: agm003147828).

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 agm003147828
data_agm003147828
_cell_length_a     21.54888
_cell_length_b     11.89756
_cell_length_c     11.89756
_cell_angle_alpha  103.08293
_cell_angle_beta   135.89110
_cell_angle_gamma  44.10890
_cell_volume       1185.54257
_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
  Cs1 Cs 0.18842 0.46288 0.31510 1.00000
  Cs2 Cs 0.31158 0.81510 0.96288 1.00000
  Cs3 Cs 0.81158 0.53712 0.68490 1.00000
  Cs4 Cs 0.68842 0.18490 0.03712 1.00000
  I1 I 0.41308 0.73845 0.76534 1.00000
  I2 I 0.08692 0.26534 0.23845 1.00000
  I3 I 0.58692 0.26155 0.23466 1.00000
  I4 I 0.91308 0.73466 0.76155 1.00000
  I5 I 0.02730 0.01753 0.86290 1.00000
  I6 I 0.47270 0.36290 0.51753 1.00000
  I7 I 0.97270 0.98247 0.13710 1.00000
  I8 I 0.52730 0.63710 0.48247 1.00000
  I9 I 0.97548 0.35859 0.52815 1.00000
  I10 I 0.52452 0.02815 0.85859 1.00000
  I11 I 0.02452 0.64141 0.47185 1.00000
  I12 I 0.47548 0.97185 0.14141 1.00000
  Sr1 Sr 0.75000 0.16572 0.66572 1.00000
  Sr2 Sr 0.25000 0.83428 0.33428 1.00000
  Sr3 Sr 0.75000 0.82914 0.32914 1.00000
  Sr4 Sr 0.25000 0.17086 0.67086 1.00000
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