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Sr3Co2(SeO3)6

Alexandria ALEX

Alex-ID: agm009499072 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式
Sr3Co2(SeO3)6
Alex-ID
agm009499072
元素数
4
位点数
58
空间群
R-3c (#167)
晶系
trigonal
体积
918.54
ų
晶胞参数 a
14.2873
Å
晶胞参数 b
14.2873
Å
晶胞参数 c
14.2873
Å
α 角
36.38
°
β 角
36.38
°
γ 角
36.38
°

组成

元素组成（原子分数）
组成信息
化学式
Sr3Co2(SeO3)6
Sr
6.00 · 10.3%
Co
4.00 · 6.9%
Se
12.00 · 20.7%
O
36.00 · 62.1%

能量与稳定性

凸包上方能量
0.0415
eV/atom
形成能
-1.7969
eV/atom
校正后总能量
-363.2372
eV
原始总能量
-330.4587
eV

电子结构

间接带隙
0.0075
eV
直接带隙
0.0422
eV
费米能级态密度
24.6858
总磁矩
16.3623
μB

其他信息

原型 ID

A2B3C6D18_0_spg167

分解产物

CoSeO3 CoSe2O5 Sr3Co(SeO3)4 SrSeO4

计算时间

2025-03-08 04:33:55

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: agm009499072).

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 agm009499072
data_agm009499072
_cell_length_a     14.28730
_cell_length_b     14.28730
_cell_length_c     14.28730
_cell_angle_alpha  36.38475
_cell_angle_beta   36.38475
_cell_angle_gamma  36.38475
_cell_volume       918.54182
_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 0.65992 0.84008 0.25000 1.00000
  Sr2 Sr 0.84008 0.25000 0.65992 1.00000
  Sr3 Sr 0.34008 0.15992 0.75000 1.00000
  Sr4 Sr 0.15992 0.75000 0.34008 1.00000
  Sr5 Sr 0.75000 0.34008 0.15992 1.00000
  Sr6 Sr 0.25000 0.65992 0.84008 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.25000 0.25000 0.25000 1.00000
  Co4 Co 0.75000 0.75000 0.75000 1.00000
  Se1 Se 0.19391 0.91006 0.48518 1.00000
  Se2 Se 0.51482 0.80609 0.08994 1.00000
  Se3 Se 0.30609 0.01482 0.58994 1.00000
  Se4 Se 0.48518 0.19391 0.91006 1.00000
  Se5 Se 0.01482 0.58994 0.30609 1.00000
  Se6 Se 0.91006 0.48518 0.19391 1.00000
  Se7 Se 0.69391 0.98518 0.41006 1.00000
  Se8 Se 0.08994 0.51482 0.80609 1.00000
  Se9 Se 0.41006 0.69391 0.98518 1.00000
  Se10 Se 0.80609 0.08994 0.51482 1.00000
  Se11 Se 0.98518 0.41006 0.69391 1.00000
  Se12 Se 0.58994 0.30609 0.01482 1.00000
  O1 O 0.84597 0.55027 0.43660 1.00000
  O2 O 0.68307 0.66305 0.99565 1.00000
  O3 O 0.56340 0.15403 0.44973 1.00000
  O4 O 0.34597 0.93660 0.05027 1.00000
  O5 O 0.57710 0.32925 0.68589 1.00000
  O6 O 0.92290 0.81411 0.17075 1.00000
  O7 O 0.65403 0.06340 0.94973 1.00000
  O8 O 0.33695 0.00435 0.31693 1.00000
  O9 O 0.06340 0.94973 0.65403 1.00000
  O10 O 0.82925 0.07710 0.18589 1.00000
  O11 O 0.83695 0.81693 0.50435 1.00000
  O12 O 0.49565 0.16305 0.18307 1.00000
  O13 O 0.67075 0.31411 0.42290 1.00000
  O14 O 0.66305 0.99565 0.68307 1.00000
  O15 O 0.32925 0.68589 0.57710 1.00000
  O16 O 0.81693 0.50435 0.83695 1.00000
  O17 O 0.15403 0.44973 0.56340 1.00000
  O18 O 0.68589 0.57710 0.32925 1.00000
  O19 O 0.42290 0.67075 0.31411 1.00000
  O20 O 0.43660 0.84597 0.55027 1.00000
  O21 O 0.93660 0.05027 0.34597 1.00000
  O22 O 0.00435 0.31693 0.33695 1.00000
  O23 O 0.44973 0.56340 0.15403 1.00000
  O24 O 0.05027 0.34597 0.93660 1.00000
  O25 O 0.16305 0.18307 0.49565 1.00000
  O26 O 0.18307 0.49565 0.16305 1.00000
  O27 O 0.31693 0.33695 0.00435 1.00000
  O28 O 0.17075 0.92290 0.81411 1.00000
  O29 O 0.55027 0.43660 0.84597 1.00000
  O30 O 0.18589 0.82925 0.07710 1.00000
  O31 O 0.94973 0.65403 0.06340 1.00000
  O32 O 0.07710 0.18589 0.82925 1.00000
  O33 O 0.50435 0.83695 0.81693 1.00000
  O34 O 0.99565 0.68307 0.66305 1.00000
  O35 O 0.81411 0.17075 0.92290 1.00000
  O36 O 0.31411 0.42290 0.67075 1.00000
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