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SrWO2

Alexandria ALEX

Alex-ID: agm002115337 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
SrWO2
Alex-ID
agm002115337
元素数
3
位点数
16
空间群
Cm (#8)
晶系
monoclinic
体积
255.78
ų
晶胞参数 a
6.6553
Å
晶胞参数 b
3.3599
Å
晶胞参数 c
11.6092
Å
α 角
90.00
°
β 角
99.84
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
SrWO2
Sr
4.00 · 25.0%
W
4.00 · 25.0%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.7744
eV/atom
形成能
-1.7183
eV/atom
校正后总能量
-125.7288
eV
原始总能量
-102.7065
eV

电子结构

间接带隙
0.2237
eV
直接带隙
0.3844
eV
费米能级态密度
0.5792
总磁矩
-0.0100
μB

其他信息

原型 ID

ABC2_6160_spg8

分解产物

Sr3WO6 W

计算时间

2021-11-12 12:21:54.551107

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: agm002115337).

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 agm002115337
data_agm002115337
_cell_length_a     6.65535
_cell_length_b     3.35986
_cell_length_c     11.60916
_cell_angle_alpha  90.00000
_cell_angle_beta   99.83652
_cell_angle_gamma  90.00000
_cell_volume       255.77668
_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 0.44891 0.00000 0.17690 1.00000
  Sr2 Sr 0.44891 0.50000 0.67690 1.00000
  Sr3 Sr 0.14932 0.00000 0.38514 1.00000
  Sr4 Sr 0.14932 0.50000 0.88514 1.00000
  W1 W 0.89209 0.00000 0.61071 1.00000
  W2 W 0.89209 0.50000 0.11071 1.00000
  W3 W 0.69228 0.00000 0.93665 1.00000
  W4 W 0.69228 0.50000 0.43665 1.00000
  O1 O 0.56823 0.00000 0.53189 1.00000
  O2 O 0.56823 0.50000 0.03189 1.00000
  O3 O 0.39124 0.00000 0.83305 1.00000
  O4 O 0.39124 0.50000 0.33305 1.00000
  O5 O 0.17929 0.00000 0.59822 1.00000
  O6 O 0.17929 0.50000 0.09822 1.00000
  O7 O 0.81882 0.00000 0.78308 1.00000
  O8 O 0.81882 0.50000 0.28308 1.00000
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