Sr2Re2O7

Alexandria ALEX

Alex-ID: agm008554641 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式

Sr2Re2O7

Alex-ID

agm008554641

元素数

位点数

空间群

Imma (#74)

晶系

orthorhombic

体积

299.93

Å³

晶胞参数 a

7.4837

晶胞参数 b

7.4837

晶胞参数 c

7.4837

α 角

120.43

β 角

117.85

γ 角

91.51

组成

元素组成（原子分数）

组成信息

化学式

Sr2Re2O7

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0730

eV/atom

形成能

-2.5243

eV/atom

校正后总能量

-181.5005

原始总能量

-171.6685

电子结构

间接带隙

0.0000

直接带隙

0.0058

费米能级态密度

11.2649

总磁矩

0.8928

μB

其他信息

原型 ID

A2B2C7_9_spg74

分解产物

Sr(ReO4)2 Sr5(ReO6)2 Re

计算时间

2024-06-24 11:37:42.821325

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: agm008554641).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm008554641
data_agm008554641
_cell_length_a     7.48373
_cell_length_b     7.48373
_cell_length_c     7.48373
_cell_angle_alpha  120.42926
_cell_angle_beta   117.85137
_cell_angle_gamma  91.50971
_cell_volume       299.92858
_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
  Re1 Re 0.00000 0.00000 0.50000 1.00000
  Re2 Re 0.00000 0.50000 0.00000 1.00000
  Re3 Re 0.00000 0.50000 0.50000 1.00000
  Re4 Re 0.50000 0.00000 0.50000 1.00000
  O1 O 0.04077 0.80944 0.61635 1.00000
  O2 O 0.95923 0.57559 0.76867 1.00000
  O3 O 0.30691 0.69056 0.23133 1.00000
  O4 O 0.69309 0.92441 0.38365 1.00000
  O5 O 0.95923 0.19056 0.38365 1.00000
  O6 O 0.04077 0.42441 0.23133 1.00000
  O7 O 0.69309 0.30944 0.76867 1.00000
  O8 O 0.30691 0.07559 0.61635 1.00000
  O9 O 0.91551 0.75000 0.16551 1.00000
  O10 O 0.08449 0.25000 0.83449 1.00000
  O11 O 0.62680 0.90687 0.71993 1.00000
  O12 O 0.37320 0.09313 0.28007 1.00000
  O13 O 0.31306 0.59313 0.71993 1.00000
  O14 O 0.68694 0.40687 0.28007 1.00000

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