Sr2Sm4Sb3O2

Alexandria ALEX

Alex-ID: agm004489591 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Sr2Sm4Sb3O2

Alex-ID

agm004489591

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

300.90

Å³

晶胞参数 a

4.8136

晶胞参数 b

4.8136

晶胞参数 c

13.4247

α 角

100.33

β 角

100.33

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sr2Sm4Sb3O2

2.00 · 18.2%

4.00 · 36.4%

3.00 · 27.3%

2.00 · 18.2%

能量与稳定性

凸包上方能量

0.0396

eV/atom

形成能

-1.8344

eV/atom

校正后总能量

-64.7350

原始总能量

-63.3304

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.7279

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C3D4_39_spg139

分解产物

Sm9(SbO)5 Sm5Sb3 Sr5Sb3 Sm2O3

计算时间

2022-06-18 06:09:24.137172

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: agm004489591).

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 agm004489591
data_agm004489591
_cell_length_a     4.81362
_cell_length_b     4.81362
_cell_length_c     13.42470
_cell_angle_alpha  100.32795
_cell_angle_beta   100.32795
_cell_angle_gamma  90.00000
_cell_volume       300.89829
_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 0.30497 0.30497 0.60993 1.00000
  Sr2 Sr 0.69503 0.69503 0.39007 1.00000
  Sm1 Sm 0.41960 0.91960 0.83920 1.00000
  Sm2 Sm 0.91960 0.41960 0.83920 1.00000
  Sm3 Sm 0.08040 0.58040 0.16080 1.00000
  Sm4 Sm 0.58040 0.08040 0.16080 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.17122 0.17122 0.34244 1.00000
  Sb3 Sb 0.82878 0.82878 0.65756 1.00000
  O1 O 0.40497 0.40497 0.80994 1.00000
  O2 O 0.59503 0.59503 0.19006 1.00000

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