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SrS3O10

Alexandria ALEX

Alex-ID: agm012197181 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
SrS3O10
Alex-ID
agm012197181
元素数
3
位点数
56
空间群
P2_1/c (#14)
晶系
monoclinic
体积
893.56
ų
晶胞参数 a
8.9317
Å
晶胞参数 b
9.3983
Å
晶胞参数 c
13.6782
Å
α 角
90.00
°
β 角
128.90
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
SrS3O10
Sr
4.00 · 7.1%
S
12.00 · 21.4%
O
40.00 · 71.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.2585
eV/atom
校正后总能量
-381.0911
eV
原始总能量
-345.0380
eV

电子结构

间接带隙
4.9337
eV
直接带隙
4.9337
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C10_20_spg14

分解产物

SrS3O10

计算时间

2025-02-04 02:08:22

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: agm012197181).

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 agm012197181
data_agm012197181
_cell_length_a     8.93175
_cell_length_b     9.39829
_cell_length_c     13.67820
_cell_angle_alpha  90.00000
_cell_angle_beta   128.90081
_cell_angle_gamma  90.00000
_cell_volume       893.56236
_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 0.22775 0.77800 0.02288 1.00000
  Sr2 Sr 0.22775 0.72200 0.52288 1.00000
  Sr3 Sr 0.77225 0.22200 0.97712 1.00000
  Sr4 Sr 0.77225 0.27800 0.47712 1.00000
  S1 S 0.34369 0.17140 0.99519 1.00000
  S2 S 0.34369 0.32860 0.49519 1.00000
  S3 S 0.65631 0.82860 0.00481 1.00000
  S4 S 0.65631 0.67140 0.50481 1.00000
  S5 S 0.94704 0.08235 0.78870 1.00000
  S6 S 0.94704 0.41765 0.28870 1.00000
  S7 S 0.05296 0.91765 0.21130 1.00000
  S8 S 0.05296 0.58235 0.71130 1.00000
  S9 S 0.29521 0.38101 0.13666 1.00000
  S10 S 0.29521 0.11899 0.63666 1.00000
  S11 S 0.70479 0.61899 0.86334 1.00000
  S12 S 0.70479 0.88101 0.36334 1.00000
  O1 O 0.00010 0.93497 0.82568 1.00000
  O2 O 0.00010 0.56503 0.32568 1.00000
  O3 O 0.99990 0.06503 0.17432 1.00000
  O4 O 0.99990 0.43497 0.67432 1.00000
  O5 O 0.32146 0.06892 0.06340 1.00000
  O6 O 0.32146 0.43108 0.56340 1.00000
  O7 O 0.67854 0.93108 0.93660 1.00000
  O8 O 0.67854 0.56892 0.43660 1.00000
  O9 O 0.51427 0.16849 0.00588 1.00000
  O10 O 0.51427 0.33151 0.50588 1.00000
  O11 O 0.48573 0.83151 0.99412 1.00000
  O12 O 0.48573 0.66849 0.49412 1.00000
  O13 O 0.84685 0.11321 0.65793 1.00000
  O14 O 0.84685 0.38679 0.15793 1.00000
  O15 O 0.15315 0.88679 0.34207 1.00000
  O16 O 0.15315 0.61321 0.84207 1.00000
  O17 O 0.32769 0.32879 0.02806 1.00000
  O18 O 0.32769 0.17121 0.52806 1.00000
  O19 O 0.67231 0.67121 0.97194 1.00000
  O20 O 0.67231 0.82879 0.47194 1.00000
  O21 O 0.17048 0.16327 0.85021 1.00000
  O22 O 0.17048 0.33673 0.35021 1.00000
  O23 O 0.82952 0.83673 0.14979 1.00000
  O24 O 0.82952 0.66327 0.64979 1.00000
  O25 O 0.88222 0.15800 0.84820 1.00000
  O26 O 0.88222 0.34200 0.34820 1.00000
  O27 O 0.11778 0.84200 0.15180 1.00000
  O28 O 0.11778 0.65800 0.65180 1.00000
  O29 O 0.31201 0.53266 0.12831 1.00000
  O30 O 0.31201 0.96734 0.62831 1.00000
  O31 O 0.68799 0.46734 0.87169 1.00000
  O32 O 0.68799 0.03266 0.37169 1.00000
  O33 O 0.45284 0.31443 0.25260 1.00000
  O34 O 0.45284 0.18557 0.75260 1.00000
  O35 O 0.54716 0.68557 0.74740 1.00000
  O36 O 0.54716 0.81443 0.24740 1.00000
  O37 O 0.10611 0.32953 0.08410 1.00000
  O38 O 0.10611 0.17047 0.58410 1.00000
  O39 O 0.89389 0.67047 0.91590 1.00000
  O40 O 0.89389 0.82953 0.41590 1.00000
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