Sr6Pr(NiO4)3

Alexandria ALEX

Alex-ID: agm020835366 · 空间群: R32 (#155)

Alexandria Database API

基础信息

化学式

Sr6Pr(NiO4)3

Alex-ID

agm020835366

元素数

位点数

空间群

R32 (#155)

晶系

trigonal

体积

310.58

Å³

晶胞参数 a

6.7756

晶胞参数 b

6.7756

晶胞参数 c

6.7756

α 角

91.82

β 角

91.82

γ 角

91.82

组成

元素组成（原子分数）

组成信息

化学式

Sr6Pr(NiO4)3

6.00 · 27.3%

1.00 · 4.5%

3.00 · 13.6%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0595

eV/atom

形成能

-2.3569

eV/atom

校正后总能量

-143.6227

原始总能量

-128.7032

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.6401

总磁矩

2.9999

μB

其他信息

原型 ID

AB3C6D12_6_spg155

分解产物

Sr3(NiO3)2 SrPrNiO4 SrO

计算时间

2024-11-17 08:36:26.281340

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: agm020835366).

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 agm020835366
data_agm020835366
_cell_length_a     6.77564
_cell_length_b     6.77564
_cell_length_c     6.77564
_cell_angle_alpha  91.81922
_cell_angle_beta   91.81922
_cell_angle_gamma  91.81922
_cell_volume       310.58496
_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 0.13777 0.86223 0.50000 1.00000
  Sr2 Sr 0.50000 0.13777 0.86223 1.00000
  Sr3 Sr 0.86223 0.50000 0.13777 1.00000
  Sr4 Sr 0.00000 0.37419 0.62581 1.00000
  Sr5 Sr 0.62581 0.00000 0.37419 1.00000
  Sr6 Sr 0.37419 0.62581 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.74252 0.74252 0.74252 1.00000
  Ni2 Ni 0.25748 0.25748 0.25748 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  O1 O 0.46375 0.78367 0.66386 1.00000
  O2 O 0.66386 0.46375 0.78367 1.00000
  O3 O 0.78367 0.66386 0.46375 1.00000
  O4 O 0.17269 0.30389 0.96752 1.00000
  O5 O 0.96752 0.17269 0.30389 1.00000
  O6 O 0.30389 0.96752 0.17269 1.00000
  O7 O 0.03248 0.69611 0.82731 1.00000
  O8 O 0.82731 0.03248 0.69611 1.00000
  O9 O 0.69611 0.82731 0.03248 1.00000
  O10 O 0.33614 0.21633 0.53625 1.00000
  O11 O 0.53625 0.33614 0.21633 1.00000
  O12 O 0.21633 0.53625 0.33614 1.00000

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