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SrNi6PdO12

Alexandria ALEX

Alex-ID: agm010457637 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
SrNi6PdO12
Alex-ID
agm010457637
元素数
4
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
205.12
ų
晶胞参数 a
6.4134
Å
晶胞参数 b
6.4134
Å
晶胞参数 c
6.4134
Å
α 角
109.19
°
β 角
109.19
°
γ 角
109.19
°

组成

元素组成（原子分数）
组成信息
化学式
SrNi6PdO12
Sr
1.00 · 5.0%
Ni
6.00 · 30.0%
Pd
1.00 · 5.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1168
eV/atom
形成能
-0.9629
eV/atom
校正后总能量
-120.3422
eV
原始总能量
-98.9307
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0104
eV
费米能级态密度
10.1754
总磁矩
5.9769
μB

其他信息

原型 ID

ABC6D12_9_spg148

分解产物

Sr2Pd3O8 NiO SrO10

计算时间

2024-05-30 23:07:09.247630

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: agm010457637).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm010457637
data_agm010457637
_cell_length_a     6.41338
_cell_length_b     6.41338
_cell_length_c     6.41338
_cell_angle_alpha  109.19452
_cell_angle_beta   109.19452
_cell_angle_gamma  109.19452
_cell_volume       205.12124
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
  Ni4 Ni 0.50000 0.50000 0.00000 1.00000
  Ni5 Ni 0.50000 0.00000 0.50000 1.00000
  Ni6 Ni 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  O1 O 0.47222 0.31101 0.16669 1.00000
  O2 O 0.52778 0.68899 0.83331 1.00000
  O3 O 0.31101 0.16669 0.47222 1.00000
  O4 O 0.68899 0.83331 0.52778 1.00000
  O5 O 0.83331 0.52778 0.68899 1.00000
  O6 O 0.16669 0.47222 0.31101 1.00000
  O7 O 0.14020 0.32314 0.81010 1.00000
  O8 O 0.85980 0.67686 0.18990 1.00000
  O9 O 0.32314 0.81010 0.14020 1.00000
  O10 O 0.67686 0.18990 0.85980 1.00000
  O11 O 0.18990 0.85980 0.67686 1.00000
  O12 O 0.81010 0.14020 0.32314 1.00000
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