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SrI2O

Alexandria ALEX

Alex-ID: agm005239347 · 空间群: Pnma (#62)

基础信息

化学式
SrI2O
Alex-ID
agm005239347
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
546.00
ų
晶胞参数 a
4.3977
Å
晶胞参数 b
8.8684
Å
晶胞参数 c
14.0000
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
SrI2O
Sr
4.00 · 25.0%
I
8.00 · 50.0%
O
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.1012
eV/atom
形成能
-1.5747
eV/atom
校正后总能量
-64.1878
eV
原始总能量
-61.3787
eV

电子结构

间接带隙
1.6175
eV
直接带隙
1.8054
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_7530_spg62

分解产物

Sr5(IO6)2 SrI2 I

计算时间

2023-05-07 11:37:15.819002

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: agm005239347).

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 agm005239347
data_agm005239347
_cell_length_a     4.39767
_cell_length_b     8.86840
_cell_length_c     13.99997
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       546.00268
_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 0.75000 0.86714 0.14603 1.00000
  Sr2 Sr 0.75000 0.63286 0.64603 1.00000
  Sr3 Sr 0.25000 0.13286 0.85397 1.00000
  Sr4 Sr 0.25000 0.36714 0.35397 1.00000
  I1 I 0.25000 0.16111 0.10104 1.00000
  I2 I 0.25000 0.33889 0.60104 1.00000
  I3 I 0.75000 0.83889 0.89896 1.00000
  I4 I 0.75000 0.66111 0.39896 1.00000
  I5 I 0.25000 0.53051 0.13214 1.00000
  I6 I 0.25000 0.96949 0.63214 1.00000
  I7 I 0.75000 0.46949 0.86786 1.00000
  I8 I 0.75000 0.03051 0.36786 1.00000
  O1 O 0.25000 0.75547 0.15261 1.00000
  O2 O 0.25000 0.74453 0.65261 1.00000
  O3 O 0.75000 0.24453 0.84739 1.00000
  O4 O 0.75000 0.25547 0.34739 1.00000
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