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Sr2Ir2O7

Alexandria ALEX

Alex-ID: agm008554657 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
Sr2Ir2O7
Alex-ID
agm008554657
元素数
3
位点数
22
空间群
Imma (#74)
晶系
orthorhombic
体积
295.05
ų
晶胞参数 a
7.4333
Å
晶胞参数 b
7.4333
Å
晶胞参数 c
7.4333
Å
α 角
120.03
°
β 角
117.70
°
γ 角
91.98
°

组成

元素组成（原子分数）
组成信息
化学式
Sr2Ir2O7
Sr
4.00 · 18.2%
Ir
4.00 · 18.2%
O
14.00 · 63.6%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.0337
eV/atom
校正后总能量
-156.3589
eV
原始总能量
-146.5269
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0081
eV
费米能级态密度
12.5434
总磁矩
2.1649
μB

其他信息

原型 ID

A2B2C7_9_spg74

分解产物

Sr2Ir2O7

计算时间

2025-01-15 21:00:32

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: agm008554657).

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 agm008554657
data_agm008554657
_cell_length_a     7.43334
_cell_length_b     7.43334
_cell_length_c     7.43334
_cell_angle_alpha  120.03470
_cell_angle_beta   117.70345
_cell_angle_gamma  91.98170
_cell_volume       295.05414
_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 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.50000 0.00000 0.00000 1.00000
  Sr4 Sr 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  Ir4 Ir 0.50000 0.00000 0.50000 1.00000
  O1 O 0.95227 0.18063 0.36701 1.00000
  O2 O 0.04773 0.41475 0.22836 1.00000
  O3 O 0.68638 0.31937 0.77164 1.00000
  O4 O 0.31362 0.08525 0.63299 1.00000
  O5 O 0.04773 0.81937 0.63299 1.00000
  O6 O 0.95227 0.58525 0.77164 1.00000
  O7 O 0.31362 0.68063 0.22836 1.00000
  O8 O 0.68638 0.91475 0.36701 1.00000
  O9 O 0.10273 0.25000 0.85273 1.00000
  O10 O 0.89727 0.75000 0.14727 1.00000
  O11 O 0.37473 0.09363 0.28109 1.00000
  O12 O 0.62527 0.90637 0.71891 1.00000
  O13 O 0.68746 0.40637 0.28109 1.00000
  O14 O 0.31254 0.59363 0.71891 1.00000
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