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Sr3UIn2O9

Alexandria ALEX

Alex-ID: agm005239168 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Sr3UIn2O9
Alex-ID
agm005239168
元素数
4
位点数
60
空间群
P2_1/c (#14)
晶系
monoclinic
体积
893.52
ų
晶胞参数 a
6.0013
Å
晶胞参数 b
8.4018
Å
晶胞参数 c
19.5959
Å
α 角
64.73
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sr3UIn2O9
Sr
12.00 · 20.0%
U
4.00 · 6.7%
In
8.00 · 13.3%
O
36.00 · 60.0%

能量与稳定性

凸包上方能量
0.0353
eV/atom
形成能
-3.0008
eV/atom
校正后总能量
-446.1251
eV
原始总能量
-420.8427
eV

电子结构

间接带隙
1.6832
eV
直接带隙
1.6854
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D9_52_spg14

分解产物

Sr3UO6 In2O3

计算时间

2024-10-09 10:08:42

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: agm005239168).

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 agm005239168
data_agm005239168
_cell_length_a     6.00134
_cell_length_b     8.40176
_cell_length_c     19.59595
_cell_angle_alpha  64.73126
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       893.52091
_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 0.95574 0.39021 0.34592 1.00000
  Sr2 Sr 0.95324 0.77001 0.00253 1.00000
  Sr3 Sr 0.96470 0.07777 0.66010 1.00000
  Sr4 Sr 0.54676 0.77001 0.50253 1.00000
  Sr5 Sr 0.53530 0.07777 0.16010 1.00000
  Sr6 Sr 0.54426 0.39021 0.84592 1.00000
  Sr7 Sr 0.04426 0.60979 0.65408 1.00000
  Sr8 Sr 0.03530 0.92223 0.33990 1.00000
  Sr9 Sr 0.04676 0.22999 0.99747 1.00000
  Sr10 Sr 0.45324 0.22999 0.49747 1.00000
  Sr11 Sr 0.45574 0.60979 0.15408 1.00000
  Sr12 Sr 0.46470 0.92223 0.83990 1.00000
  U1 U 0.00009 0.33432 0.16799 1.00000
  U2 U 0.99991 0.66568 0.83201 1.00000
  U3 U 0.49991 0.33432 0.66799 1.00000
  U4 U 0.50009 0.66568 0.33201 1.00000
  In1 In 0.50286 0.83245 0.66791 1.00000
  In2 In 0.49714 0.16755 0.33209 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
  In4 In 0.00000 0.50000 0.50000 1.00000
  In5 In 0.99714 0.83245 0.16791 1.00000
  In6 In 0.00286 0.16755 0.83209 1.00000
  In7 In 0.00000 0.00000 0.50000 1.00000
  In8 In 0.50000 0.00000 0.00000 1.00000
  O1 O 0.79372 0.86426 0.60098 1.00000
  O2 O 0.79943 0.19388 0.26246 1.00000
  O3 O 0.80414 0.52056 0.92626 1.00000
  O4 O 0.69586 0.52056 0.42626 1.00000
  O5 O 0.70628 0.86426 0.10098 1.00000
  O6 O 0.70057 0.19388 0.76246 1.00000
  O7 O 0.20628 0.13574 0.39902 1.00000
  O8 O 0.19586 0.47944 0.07374 1.00000
  O9 O 0.20057 0.80612 0.73754 1.00000
  O10 O 0.30414 0.47944 0.57374 1.00000
  O11 O 0.29943 0.80612 0.23754 1.00000
  O12 O 0.29372 0.13574 0.89902 1.00000
  O13 O 0.29307 0.88784 0.57159 1.00000
  O14 O 0.28683 0.21542 0.23180 1.00000
  O15 O 0.28537 0.55835 0.89623 1.00000
  O16 O 0.21463 0.55835 0.39623 1.00000
  O17 O 0.20693 0.88784 0.07159 1.00000
  O18 O 0.21317 0.21542 0.73180 1.00000
  O19 O 0.70693 0.11216 0.42841 1.00000
  O20 O 0.71463 0.44165 0.10377 1.00000
  O21 O 0.71317 0.78458 0.76820 1.00000
  O22 O 0.78537 0.44165 0.60377 1.00000
  O23 O 0.78683 0.78458 0.26820 1.00000
  O24 O 0.79307 0.11216 0.92841 1.00000
  O25 O 0.52625 0.12342 0.63878 1.00000
  O26 O 0.52777 0.45876 0.29938 1.00000
  O27 O 0.53668 0.76738 0.97535 1.00000
  O28 O 0.96332 0.76738 0.47535 1.00000
  O29 O 0.97375 0.12342 0.13878 1.00000
  O30 O 0.97223 0.45876 0.79938 1.00000
  O31 O 0.47375 0.87658 0.36122 1.00000
  O32 O 0.46332 0.23262 0.02465 1.00000
  O33 O 0.47223 0.54124 0.70062 1.00000
  O34 O 0.03668 0.23262 0.52465 1.00000
  O35 O 0.02777 0.54124 0.20062 1.00000
  O36 O 0.02625 0.87658 0.86122 1.00000
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