Sr6Zn2Ni2O13

Alexandria ALEX

Alex-ID: agm010140932 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Sr6Zn2Ni2O13

Alex-ID

agm010140932

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

311.87

Å³

晶胞参数 a

10.4656

晶胞参数 b

10.4656

晶胞参数 c

5.5558

α 角

90.00

β 角

90.00

γ 角

149.17

组成

元素组成（原子分数）

组成信息

化学式

Sr6Zn2Ni2O13

6.00 · 26.1%

2.00 · 8.7%

13.00 · 56.5%

能量与稳定性

凸包上方能量

0.0859

eV/atom

形成能

-2.1032

eV/atom

校正后总能量

-137.0907

原始总能量

-123.6329

电子结构

间接带隙

0.0000

直接带隙

0.0024

费米能级态密度

13.5670

总磁矩

-1.6460

μB

其他信息

原型 ID

A2B2C6D13_2_spg65

分解产物

Sr3(NiO3)2 Sr3O5 ZnO

计算时间

2024-05-04 20:11:28.721566

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: agm010140932).

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 agm010140932
data_agm010140932
_cell_length_a     10.46560
_cell_length_b     10.46560
_cell_length_c     5.55581
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.16962
_cell_volume       311.86608
_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 0.18143 0.81857 0.00000 1.00000
  Sr2 Sr 0.50000 0.50000 0.50000 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Sr4 Sr 0.67973 0.32027 0.50000 1.00000
  Sr5 Sr 0.81857 0.18143 0.00000 1.00000
  Sr6 Sr 0.32027 0.67973 0.50000 1.00000
  Zn1 Zn 0.40176 0.59824 0.00000 1.00000
  Zn2 Zn 0.59824 0.40176 0.00000 1.00000
  Ni1 Ni 0.89533 0.10467 0.50000 1.00000
  Ni2 Ni 0.10467 0.89533 0.50000 1.00000
  O1 O 0.30344 0.69656 0.00000 1.00000
  O2 O 0.80289 0.19711 0.50000 1.00000
  O3 O 0.19711 0.80289 0.50000 1.00000
  O4 O 0.69656 0.30344 0.00000 1.00000
  O5 O 0.67538 0.85535 0.26667 1.00000
  O6 O 0.14465 0.32462 0.73333 1.00000
  O7 O 0.14465 0.32462 0.26667 1.00000
  O8 O 0.67538 0.85535 0.73333 1.00000
  O9 O 0.85535 0.67538 0.26667 1.00000
  O10 O 0.32462 0.14465 0.73333 1.00000
  O11 O 0.32462 0.14465 0.26667 1.00000
  O12 O 0.85535 0.67538 0.73333 1.00000
  O13 O 0.50000 0.50000 0.00000 1.00000

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