Sr9(NiO3)7

Alexandria ALEX

Alex-ID: agm005223399 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式

Sr9(NiO3)7

Alex-ID

agm005223399

元素数

位点数

空间群

R-3c (#167)

晶系

trigonal

体积

952.16

Å³

晶胞参数 a

13.2204

晶胞参数 b

13.2204

晶胞参数 c

13.2204

α 角

42.43

β 角

42.43

γ 角

42.43

组成

元素组成（原子分数）

组成信息

化学式

Sr9(NiO3)7

18.00 · 24.3%

14.00 · 18.9%

42.00 · 56.8%

能量与稳定性

凸包上方能量

0.0019

eV/atom

形成能

-1.9534

eV/atom

校正后总能量

-464.1845

原始总能量

-404.3924

电子结构

间接带隙

1.2759

直接带隙

1.2759

费米能级态密度

-0.0103

总磁矩

7.6333

μB

其他信息

原型 ID

A7B9C21_0_spg167

分解产物

Sr4(NiO3)3 SrO3 NiO

计算时间

2023-04-16 02:35:11.929406

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: agm005223399).

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 agm005223399
data_agm005223399
_cell_length_a     13.22035
_cell_length_b     13.22035
_cell_length_c     13.22035
_cell_angle_alpha  42.42743
_cell_angle_beta   42.42743
_cell_angle_gamma  42.42743
_cell_volume       952.15902
_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 0.71611 0.00419 0.36508 1.00000
  Sr2 Sr 0.92458 0.25000 0.57542 1.00000
  Sr3 Sr 0.78389 0.13492 0.49581 1.00000
  Sr4 Sr 0.86508 0.50419 0.21611 1.00000
  Sr5 Sr 0.99581 0.63492 0.28389 1.00000
  Sr6 Sr 0.42458 0.07542 0.75000 1.00000
  Sr7 Sr 0.63492 0.28389 0.99581 1.00000
  Sr8 Sr 0.75000 0.42458 0.07542 1.00000
  Sr9 Sr 0.50419 0.21611 0.86508 1.00000
  Sr10 Sr 0.49581 0.78389 0.13492 1.00000
  Sr11 Sr 0.25000 0.57542 0.92458 1.00000
  Sr12 Sr 0.36508 0.71611 0.00419 1.00000
  Sr13 Sr 0.57542 0.92458 0.25000 1.00000
  Sr14 Sr 0.13492 0.49581 0.78389 1.00000
  Sr15 Sr 0.00419 0.36508 0.71611 1.00000
  Sr16 Sr 0.21611 0.86508 0.50419 1.00000
  Sr17 Sr 0.07542 0.75000 0.42458 1.00000
  Sr18 Sr 0.28389 0.99581 0.63492 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.06838 0.06838 0.06838 1.00000
  Ni3 Ni 0.21520 0.21520 0.21520 1.00000
  Ni4 Ni 0.28480 0.28480 0.28480 1.00000
  Ni5 Ni 0.14103 0.14103 0.14103 1.00000
  Ni6 Ni 0.35897 0.35897 0.35897 1.00000
  Ni7 Ni 0.43162 0.43162 0.43162 1.00000
  Ni8 Ni 0.56838 0.56838 0.56838 1.00000
  Ni9 Ni 0.64103 0.64103 0.64103 1.00000
  Ni10 Ni 0.50000 0.50000 0.50000 1.00000
  Ni11 Ni 0.78480 0.78480 0.78480 1.00000
  Ni12 Ni 0.85897 0.85897 0.85897 1.00000
  Ni13 Ni 0.93162 0.93162 0.93162 1.00000
  Ni14 Ni 0.71520 0.71520 0.71520 1.00000
  O1 O 0.47440 0.15520 0.31619 1.00000
  O2 O 0.34480 0.02560 0.18381 1.00000
  O3 O 0.25000 0.10032 0.39968 1.00000
  O4 O 0.39968 0.25000 0.10032 1.00000
  O5 O 0.31619 0.47440 0.15520 1.00000
  O6 O 0.02560 0.18381 0.34480 1.00000
  O7 O 0.95819 0.07318 0.26440 1.00000
  O8 O 0.94799 0.12964 0.82461 1.00000
  O9 O 0.18381 0.34480 0.02560 1.00000
  O10 O 0.15520 0.31619 0.47440 1.00000
  O11 O 0.73560 0.04181 0.92682 1.00000
  O12 O 0.87036 0.17539 0.05201 1.00000
  O13 O 0.10032 0.39968 0.25000 1.00000
  O14 O 0.67539 0.37036 0.55201 1.00000
  O15 O 0.54181 0.23560 0.42682 1.00000
  O16 O 0.62964 0.44799 0.32461 1.00000
  O17 O 0.76440 0.57318 0.45819 1.00000
  O18 O 0.92682 0.73560 0.04181 1.00000
  O19 O 0.57318 0.45819 0.76440 1.00000
  O20 O 0.17539 0.05201 0.87036 1.00000
  O21 O 0.44799 0.32461 0.62964 1.00000
  O22 O 0.55201 0.67539 0.37036 1.00000
  O23 O 0.82461 0.94799 0.12964 1.00000
  O24 O 0.42682 0.54181 0.23560 1.00000
  O25 O 0.07318 0.26440 0.95819 1.00000
  O26 O 0.23560 0.42682 0.54181 1.00000
  O27 O 0.37036 0.55201 0.67539 1.00000
  O28 O 0.45819 0.76440 0.57318 1.00000
  O29 O 0.32461 0.62964 0.44799 1.00000
  O30 O 0.89968 0.60032 0.75000 1.00000
  O31 O 0.12964 0.82461 0.94799 1.00000
  O32 O 0.26440 0.95819 0.07318 1.00000
  O33 O 0.81619 0.65520 0.97440 1.00000
  O34 O 0.84480 0.68381 0.52560 1.00000
  O35 O 0.05201 0.87036 0.17539 1.00000
  O36 O 0.04181 0.92682 0.73560 1.00000
  O37 O 0.97440 0.81619 0.65520 1.00000
  O38 O 0.68381 0.52560 0.84480 1.00000
  O39 O 0.75000 0.89968 0.60032 1.00000
  O40 O 0.60032 0.75000 0.89968 1.00000
  O41 O 0.52560 0.84480 0.68381 1.00000
  O42 O 0.65520 0.97440 0.81619 1.00000

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