Sr5Zr4TiO15

Alexandria ALEX

Alex-ID: agm010742467 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Sr5Zr4TiO15

Alex-ID

agm010742467

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

357.94

Å³

晶胞参数 a

15.0280

晶胞参数 b

15.0280

晶胞参数 c

4.1427

α 角

90.00

β 角

90.00

γ 角

157.51

组成

元素组成（原子分数）

组成信息

化学式

Sr5Zr4TiO15

5.00 · 20.0%

4.00 · 16.0%

1.00 · 4.0%

15.00 · 60.0%

能量与稳定性

凸包上方能量

0.0490

eV/atom

形成能

-3.5940

eV/atom

校正后总能量

-214.7582

原始总能量

-204.2239

电子结构

间接带隙

2.5516

直接带隙

2.7065

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C5D15_0_spg65

分解产物

SrTiO3 SrZrO3

计算时间

2024-12-08 09:34:04.304944

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: agm010742467).

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 agm010742467
data_agm010742467
_cell_length_a     15.02803
_cell_length_b     15.02803
_cell_length_c     4.14267
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.50592
_cell_volume       357.94424
_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 0.58930 0.41070 0.50000 1.00000
  Sr2 Sr 0.41070 0.58930 0.50000 1.00000
  Sr3 Sr 0.20557 0.79443 0.50000 1.00000
  Sr4 Sr 0.79443 0.20557 0.50000 1.00000
  Sr5 Sr 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.09793 0.90207 0.00000 1.00000
  Zr2 Zr 0.90207 0.09793 0.00000 1.00000
  Zr3 Zr 0.69793 0.30207 0.00000 1.00000
  Zr4 Zr 0.30207 0.69793 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.00000 0.50000 0.00000 1.00000
  O4 O 0.29576 0.70424 0.50000 1.00000
  O5 O 0.70424 0.29576 0.50000 1.00000
  O6 O 0.91011 0.08989 0.50000 1.00000
  O7 O 0.08989 0.91011 0.50000 1.00000
  O8 O 0.68746 0.78212 0.00000 1.00000
  O9 O 0.31254 0.21788 0.00000 1.00000
  O10 O 0.78212 0.68746 0.00000 1.00000
  O11 O 0.21788 0.31254 0.00000 1.00000
  O12 O 0.09798 0.39457 0.00000 1.00000
  O13 O 0.90202 0.60543 0.00000 1.00000
  O14 O 0.60543 0.90202 0.00000 1.00000
  O15 O 0.39457 0.09798 0.00000 1.00000

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