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SrWO2

Alexandria ALEX

Alex-ID: agm002115339 · 空间群: P1 (#1)

基础信息

化学式
SrWO2
Alex-ID
agm002115339
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
141.74
ų
晶胞参数 a
3.9658
Å
晶胞参数 b
5.4534
Å
晶胞参数 c
6.7475
Å
α 角
80.24
°
β 角
81.41
°
γ 角
84.07
°

组成

元素组成(原子分数)
组成信息
化学式
SrWO2
Sr
2.00 · 25.0%
W
2.00 · 25.0%
O
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.7462
eV/atom
形成能
-1.7464
eV/atom
校正后总能量
-63.0895
eV
原始总能量
-51.5784
eV

电子结构

间接带隙
0.9823
eV
直接带隙
1.5236
eV
费米能级态密度
-0.0055
总磁矩
0.0079
μB

其他信息

原型 ID

ABC2_6161_spg1

分解产物

Sr3WO6 W

计算时间

2021-11-12 12:18:06.674271

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: agm002115339).

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 agm002115339
data_agm002115339
_cell_length_a     3.96578
_cell_length_b     5.45335
_cell_length_c     6.74750
_cell_angle_alpha  80.23676
_cell_angle_beta   81.40887
_cell_angle_gamma  84.06831
_cell_volume       141.74334
_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 0.51585 0.64227 0.58982 1.00000
  Sr2 Sr 0.93712 0.10963 0.82506 1.00000
  W1 W 0.91079 0.54601 0.12798 1.00000
  W2 W 0.44067 0.20652 0.29451 1.00000
  O1 O 0.08882 0.49190 0.40610 1.00000
  O2 O 0.49381 0.10851 0.60328 1.00000
  O3 O 0.96359 0.61411 0.82655 1.00000
  O4 O 0.64544 0.89267 0.18648 1.00000
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