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Sr2PaNiO6

Alexandria ALEX

Alex-ID: agm054091503 · 空间群: P2_1/c (#14)

基础信息

化学式
Sr2PaNiO6
Alex-ID
agm054091503
元素数
4
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
281.31
ų
晶胞参数 a
5.8576
Å
晶胞参数 b
5.8556
Å
晶胞参数 c
10.0615
Å
α 角
54.60
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2PaNiO6
Sr
4.00 · 20.0%
Pa
2.00 · 10.0%
Ni
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0628
eV/atom
形成能
-2.9076
eV/atom
校正后总能量
-154.9743
eV
原始总能量
-142.2188
eV

电子结构

间接带隙
0.4957
eV
直接带隙
0.9434
eV
费米能级态密度
-0.0835
总磁矩
5.9967
μB

其他信息

原型 ID

ABC2D6_3_spg59

分解产物

Sr4(NiO3)3 Sr3PaO6 SrPa2O6 NiO

计算时间

2024-10-15 17:11:16.876953

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: agm054091503).

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 agm054091503
data_agm054091503
_cell_length_a     5.85762
_cell_length_b     5.85556
_cell_length_c     10.06148
_cell_angle_alpha  54.60144
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.31006
_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 0.47076 0.25913 0.24838 1.00000
  Sr2 Sr 0.02924 0.25913 0.74838 1.00000
  Sr3 Sr 0.52924 0.74087 0.75162 1.00000
  Sr4 Sr 0.97076 0.74087 0.25162 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  O1 O 0.22686 0.32976 0.46275 1.00000
  O2 O 0.27314 0.32976 0.96275 1.00000
  O3 O 0.77314 0.67024 0.53725 1.00000
  O4 O 0.72686 0.67024 0.03725 1.00000
  O5 O 0.21588 0.73898 0.03934 1.00000
  O6 O 0.28412 0.73898 0.53934 1.00000
  O7 O 0.78412 0.26102 0.96066 1.00000
  O8 O 0.71588 0.26102 0.46066 1.00000
  O9 O 0.01669 0.18864 0.23946 1.00000
  O10 O 0.48331 0.18864 0.73946 1.00000
  O11 O 0.98331 0.81136 0.76054 1.00000
  O12 O 0.51669 0.81136 0.26054 1.00000
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