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Sr3In2Cl2O5

Alexandria ALEX

Alex-ID: agm002174180 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Sr3In2Cl2O5
Alex-ID
agm002174180
元素数
4
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
216.41
ų
晶胞参数 a
4.2086
Å
晶胞参数 b
4.2086
Å
晶胞参数 c
12.5750
Å
α 角
99.63
°
β 角
99.63
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sr3In2Cl2O5
Sr
3.00 · 25.0%
Cl
2.00 · 16.7%
O
5.00 · 41.7%
In
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0553
eV/atom
形成能
-2.5633
eV/atom
校正后总能量
-68.6667
eV
原始总能量
-65.1552
eV

电子结构

间接带隙
1.7501
eV
直接带隙
2.6440
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3D5_0_spg139

分解产物

SrIn2O4 Sr4Cl6O SrO

计算时间

2018-06-16 01:30:06

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: agm002174180).

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 agm002174180
data_agm002174180
_cell_length_a     4.20865
_cell_length_b     4.20865
_cell_length_c     12.57503
_cell_angle_alpha  99.63100
_cell_angle_beta   99.63100
_cell_angle_gamma  90.00084
_cell_volume       216.41359
_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
  Sr1 Sr 0.66088 0.66088 0.32163 1.00000
  Sr2 Sr 0.50000 0.50000 0.00000 1.00000
  Sr3 Sr 0.33912 0.33912 0.67837 1.00000
  Cl1 Cl 0.20736 0.20736 0.41464 1.00000
  Cl2 Cl 0.79264 0.79264 0.58536 1.00000
  O1 O 0.09867 0.59857 0.19695 1.00000
  O2 O 0.40143 0.90133 0.80305 1.00000
  O3 O 0.90133 0.40143 0.80305 1.00000
  O4 O 0.00000 0.00000 0.00000 1.00000
  O5 O 0.59857 0.09867 0.19695 1.00000
  In1 In 0.91415 0.91415 0.82847 1.00000
  In2 In 0.08585 0.08585 0.17153 1.00000
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