Sr3YTi2(MoO6)2

Alexandria ALEX

Alex-ID: agm010815652 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

Sr3YTi2(MoO6)2

Alex-ID

agm010815652

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

255.74

Å³

晶胞参数 a

5.6531

晶胞参数 b

5.6959

晶胞参数 c

7.9431

α 角

89.19

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

Sr3YTi2(MoO6)2

3.00 · 15.0%

1.00 · 5.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0343

eV/atom

形成能

-3.1564

eV/atom

校正后总能量

-171.6096

原始总能量

-156.1201

电子结构

间接带隙

1.0216

直接带隙

1.1046

费米能级态密度

-0.0080

总磁矩

5.0000

μB

其他信息

原型 ID

AB2C2D3E12_32_spg1

分解产物

Sr2TiMoO6 SrTiO3 Y3MoO6 Mo MoO2

计算时间

2024-04-08 09:15:56

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: agm010815652).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010815652
data_agm010815652
_cell_length_a     5.65308
_cell_length_b     5.69589
_cell_length_c     7.94305
_cell_angle_alpha  89.19434
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.73558
_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 0.00000 0.00639 0.25467 1.00000
  Sr2 Sr 0.50000 0.50776 0.74883 1.00000
  Sr3 Sr 0.00000 0.99126 0.74962 1.00000
  Y1 Y 0.50000 0.47271 0.24999 1.00000
  Ti1 Ti 0.00000 0.51206 0.00037 1.00000
  Ti2 Ti 0.50000 0.99223 0.50284 1.00000
  Mo1 Mo 0.00000 0.50116 0.49876 1.00000
  Mo2 Mo 0.50000 1.00000 0.00289 1.00000
  O1 O 0.00000 0.42427 0.76534 1.00000
  O2 O 0.50000 0.88621 0.24944 1.00000
  O3 O 0.00000 0.57210 0.23793 1.00000
  O4 O 0.50000 0.07020 0.74737 1.00000
  O5 O 0.72798 0.25350 0.44294 1.00000
  O6 O 0.24656 0.74383 0.96000 1.00000
  O7 O 0.27202 0.25350 0.44294 1.00000
  O8 O 0.75344 0.74383 0.96000 1.00000
  O9 O 0.25555 0.76838 0.53833 1.00000
  O10 O 0.73733 0.26612 0.05471 1.00000
  O11 O 0.74445 0.76838 0.53833 1.00000
  O12 O 0.26267 0.26612 0.05471 1.00000

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