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SrO6

Alexandria ALEX

Alex-ID: agm005279338 · 空间群: C2/c (#15)

基础信息

化学式
SrO6
Alex-ID
agm005279338
元素数
2
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
214.64
ų
晶胞参数 a
5.6601
Å
晶胞参数 b
5.6601
Å
晶胞参数 c
7.3297
Å
α 角
86.24
°
β 角
86.24
°
γ 角
66.48
°

组成

元素组成(原子分数)
组成信息
化学式
SrO6
Sr
2.00 · 14.3%
O
12.00 · 85.7%

能量与稳定性

凸包上方能量
0.0144
eV/atom
形成能
-1.3353
eV/atom
校正后总能量
-81.5717
eV
原始总能量
-73.1442
eV

电子结构

间接带隙
0.2764
eV
直接带隙
0.2764
eV
费米能级态密度
0.5046
总磁矩
8.0000
μB

其他信息

原型 ID

AB6_123_spg15

分解产物

SrO4 SrO10

计算时间

2023-05-06 20:45:17.321296

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: agm005279338).

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 agm005279338
data_agm005279338
_cell_length_a     5.66006
_cell_length_b     5.66006
_cell_length_c     7.32966
_cell_angle_alpha  86.23768
_cell_angle_beta   86.23768
_cell_angle_gamma  66.47749
_cell_volume       214.63877
_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 0.76409 0.23591 0.25000 1.00000
  Sr2 Sr 0.23591 0.76409 0.75000 1.00000
  O1 O 0.92795 0.78286 0.06328 1.00000
  O2 O 0.21714 0.07205 0.43672 1.00000
  O3 O 0.07205 0.21714 0.93672 1.00000
  O4 O 0.78286 0.92795 0.56328 1.00000
  O5 O 0.94901 0.61038 0.19180 1.00000
  O6 O 0.38962 0.05099 0.30820 1.00000
  O7 O 0.05099 0.38962 0.80820 1.00000
  O8 O 0.61038 0.94901 0.69180 1.00000
  O9 O 0.39274 0.50744 0.46063 1.00000
  O10 O 0.49256 0.60726 0.03937 1.00000
  O11 O 0.60726 0.49256 0.53937 1.00000
  O12 O 0.50744 0.39274 0.96063 1.00000
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