SrEu(WO3)4

Alexandria ALEX

Alex-ID: agm005237685 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式

SrEu(WO3)4

Alex-ID

agm005237685

元素数

位点数

空间群

Amm2 (#38)

晶系

orthorhombic

体积

250.85

Å³

晶胞参数 a

5.6399

晶胞参数 b

5.6399

晶胞参数 c

7.8867

α 角

90.00

β 角

90.00

γ 角

90.70

组成

元素组成（原子分数）

组成信息

化学式

SrEu(WO3)4

1.00 · 5.6%

4.00 · 22.2%

12.00 · 66.7%

能量与稳定性

凸包上方能量

0.0687

eV/atom

形成能

-2.4088

eV/atom

校正后总能量

-166.6339

原始总能量

-140.8024

电子结构

间接带隙

0.0000

直接带隙

0.0017

费米能级态密度

13.9703

总磁矩

11.0028

μB

其他信息

原型 ID

ABC4D12_90_spg38

分解产物

Sr(WO3)11 SrWO4 Eu3WO6 WO2

计算时间

2023-05-07 17:17:50.922287

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: agm005237685).

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 agm005237685
data_agm005237685
_cell_length_a     5.63990
_cell_length_b     5.63990
_cell_length_c     7.88673
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.69668
_cell_volume       250.84659
_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 0.99867 0.00133 0.00000 1.00000
  Eu1 Eu 0.50016 0.49984 0.50000 1.00000
  W1 W 0.99884 0.50179 0.74966 1.00000
  W2 W 0.99884 0.50179 0.25034 1.00000
  W3 W 0.49821 0.00116 0.25034 1.00000
  W4 W 0.49821 0.00116 0.74966 1.00000
  O1 O 0.72929 0.72956 0.74512 1.00000
  O2 O 0.27044 0.27071 0.74512 1.00000
  O3 O 0.27044 0.27071 0.25488 1.00000
  O4 O 0.72929 0.72956 0.25488 1.00000
  O5 O 0.23156 0.76844 0.77589 1.00000
  O6 O 0.76231 0.23769 0.72376 1.00000
  O7 O 0.76231 0.23769 0.27624 1.00000
  O8 O 0.23156 0.76844 0.22411 1.00000
  O9 O 0.97687 0.45943 0.00000 1.00000
  O10 O 0.03803 0.53478 0.50000 1.00000
  O11 O 0.54057 0.02313 0.00000 1.00000
  O12 O 0.46522 0.96197 0.50000 1.00000

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