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SrCu(ReO4)2

Alexandria ALEX

Alex-ID: agm013458553 · 空间群: P-1 (#2)

基础信息

化学式
SrCu(ReO4)2
Alex-ID
agm013458553
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
282.50
ų
晶胞参数 a
6.1831
Å
晶胞参数 b
6.4764
Å
晶胞参数 c
8.1470
Å
α 角
97.08
°
β 角
80.83
°
γ 角
118.54
°

组成

元素组成(原子分数)
组成信息
化学式
SrCu(ReO4)2
Sr
1.00 · 8.3%
Cu
1.00 · 8.3%
Re
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1746
eV/atom
形成能
-2.1583
eV/atom
校正后总能量
-96.3104
eV
原始总能量
-90.6921
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0273
eV
费米能级态密度
4.8446
总磁矩
1.0673
μB

其他信息

原型 ID

ABC2D8_7_spg1

分解产物

Sr(ReO4)2 Cu

计算时间

2024-06-01 08:38:43.844602

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: agm013458553).

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 agm013458553
data_agm013458553
_cell_length_a     6.18312
_cell_length_b     6.47642
_cell_length_c     8.14700
_cell_angle_alpha  97.07799
_cell_angle_beta   80.82634
_cell_angle_gamma  118.54479
_cell_volume       282.50376
_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 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Re1 Re 0.88866 0.63813 0.75997 1.00000
  Re2 Re 0.11134 0.36187 0.24003 1.00000
  O1 O 0.23942 0.64923 0.16965 1.00000
  O2 O 0.81630 0.61434 0.54966 1.00000
  O3 O 0.75744 0.80522 0.88144 1.00000
  O4 O 0.24256 0.19478 0.11856 1.00000
  O5 O 0.18370 0.38566 0.45034 1.00000
  O6 O 0.79010 0.21445 0.22060 1.00000
  O7 O 0.20990 0.78555 0.77940 1.00000
  O8 O 0.76058 0.35077 0.83035 1.00000
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