Sm4Zr6O19

Alexandria ALEX

Alex-ID: agm005716637 · 空间群: I23 (#197)

Alexandria Database API

基础信息

化学式

Sm4Zr6O19

Alex-ID

agm005716637

元素数

位点数

空间群

I23 (#197)

晶系

cubic

体积

432.26

Å³

晶胞参数 a

8.2500

晶胞参数 b

8.2500

晶胞参数 c

8.2500

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Sm4Zr6O19

4.00 · 13.8%

6.00 · 20.7%

19.00 · 65.5%

能量与稳定性

凸包上方能量

0.1922

eV/atom

形成能

-3.5504

eV/atom

校正后总能量

-267.3499

原始总能量

-254.0064

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

21.5281

总磁矩

2.2729

μB

其他信息

原型 ID

A4B6C19_8_spg197

分解产物

Sm4Zr3O12 ZrO2 SmO2

计算时间

2023-07-01 02:38:48.463548

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: agm005716637).

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 agm005716637
data_agm005716637
_cell_length_a     8.25001
_cell_length_b     8.25001
_cell_length_c     8.25001
_cell_angle_alpha  109.47121
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47123
_cell_volume       432.25621
_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
  Sm1 Sm 0.00000 0.00000 0.70867 1.00000
  Sm2 Sm 1.00000 0.70867 0.00000 1.00000
  Sm3 Sm 0.29133 0.29133 0.29133 1.00000
  Sm4 Sm 0.70867 1.00000 0.00000 1.00000
  Zr1 Zr 0.32992 0.50000 0.82992 1.00000
  Zr2 Zr 0.67008 0.50000 0.17008 1.00000
  Zr3 Zr 0.17008 0.67008 0.50000 1.00000
  Zr4 Zr 0.82992 0.32992 0.50000 1.00000
  Zr5 Zr 0.50000 0.82992 0.32992 1.00000
  Zr6 Zr 0.50000 0.17008 0.67008 1.00000
  O1 O 0.64517 1.00000 0.64517 1.00000
  O2 O 0.35483 0.00000 0.35483 1.00000
  O3 O 0.35483 0.35483 0.00000 1.00000
  O4 O 0.64517 0.64517 1.00000 1.00000
  O5 O 0.00000 0.64517 0.64517 1.00000
  O6 O 1.00000 0.35483 0.35483 1.00000
  O7 O 0.00000 0.00000 0.00000 1.00000
  O8 O 0.36047 0.32986 0.59796 1.00000
  O9 O 0.63953 0.23749 0.96939 1.00000
  O10 O 0.73190 0.76251 0.40204 1.00000
  O11 O 0.96939 0.63953 0.23749 1.00000
  O12 O 0.26810 0.67014 0.03061 1.00000
  O13 O 0.59796 0.36047 0.32986 1.00000
  O14 O 0.03061 0.26810 0.67014 1.00000
  O15 O 0.40204 0.73190 0.76251 1.00000
  O16 O 0.67014 0.03061 0.26810 1.00000
  O17 O 0.23749 0.96939 0.63953 1.00000
  O18 O 0.32986 0.59796 0.36047 1.00000
  O19 O 0.76251 0.40204 0.73190 1.00000

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