Na2SmY3(SbO6)2

Alexandria ALEX

Alex-ID: agm010859682 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Na2SmY3(SbO6)2

Alex-ID

agm010859682

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

291.56

Å³

晶胞参数 a

5.5956

晶胞参数 b

5.7376

晶胞参数 c

9.0824

α 角

90.05

β 角

90.30

γ 角

90.72

组成

元素组成（原子分数）

组成信息

化学式

Na2SmY3(SbO6)2

2.00 · 10.0%

1.00 · 5.0%

3.00 · 15.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0227

eV/atom

形成能

-3.0017

eV/atom

校正后总能量

-154.5286

原始总能量

-146.1011

电子结构

间接带隙

3.2989

直接带隙

3.2989

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D3E12_32_spg1

分解产物

Sm3SbO7 Na3SbO4 Y3SbO7

计算时间

2024-05-10 07:47:25.507913

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: agm010859682).

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 agm010859682
data_agm010859682
_cell_length_a     5.59561
_cell_length_b     5.73755
_cell_length_c     9.08236
_cell_angle_alpha  90.05418
_cell_angle_beta   90.29516
_cell_angle_gamma  90.72436
_cell_volume       291.56292
_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
  Na1 Na 0.56371 0.03387 0.48637 1.00000
  Na2 Na 0.92216 0.53777 0.00952 1.00000
  Sm1 Sm 0.00737 0.00157 0.78781 1.00000
  Y1 Y 0.48890 0.50817 0.29326 1.00000
  Y2 Y 0.01271 0.00864 0.20862 1.00000
  Y3 Y 0.49449 0.49909 0.70619 1.00000
  Sb1 Sb 0.99272 0.49622 0.49762 1.00000
  Sb2 Sb 0.50823 0.99470 0.00267 1.00000
  O1 O 0.14475 0.68606 0.66142 1.00000
  O2 O 0.66300 0.79330 0.16139 1.00000
  O3 O 0.83650 0.29565 0.33823 1.00000
  O4 O 0.36838 0.19394 0.84005 1.00000
  O5 O 0.29795 0.31985 0.49652 1.00000
  O6 O 0.82013 0.16636 0.00124 1.00000
  O7 O 0.68587 0.67105 0.50138 1.00000
  O8 O 0.19763 0.82314 0.00624 1.00000
  O9 O 0.14535 0.70676 0.34348 1.00000
  O10 O 0.65771 0.77677 0.85101 1.00000
  O11 O 0.83030 0.28372 0.64759 1.00000
  O12 O 0.36217 0.20338 0.15937 1.00000

获取直接链接