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SrNb2CuO7

Alexandria ALEX

Alex-ID: agm005508633 · 空间群: I-4m2 (#119)

基础信息

化学式
SrNb2CuO7
Alex-ID
agm005508633
元素数
4
位点数
11
空间群
I-4m2 (#119)
晶系
tetragonal
体积
145.66
ų
晶胞参数 a
9.6598
Å
晶胞参数 b
9.6598
Å
晶胞参数 c
9.6598
Å
α 角
156.28
°
β 角
156.28
°
γ 角
33.79
°

组成

元素组成(原子分数)
组成信息
化学式
SrNb2CuO7
Sr
1.00 · 9.1%
Nb
2.00 · 18.2%
Cu
1.00 · 9.1%
O
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.1232
eV/atom
形成能
-2.6998
eV/atom
校正后总能量
-90.3942
eV
原始总能量
-85.4781
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0736
eV
费米能级态密度
1.3017
总磁矩
0.8513
μB

其他信息

原型 ID

ABC2D7_238_spg119

分解产物

SrNb2O6 CuO

计算时间

2023-03-15 10:43:32.333790

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: agm005508633).

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 agm005508633
data_agm005508633
_cell_length_a     9.65980
_cell_length_b     9.65980
_cell_length_c     9.65980
_cell_angle_alpha  156.28489
_cell_angle_beta   156.28489
_cell_angle_gamma  33.78675
_cell_volume       145.66108
_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
  Nb1 Nb 0.61563 0.61563 0.00000 1.00000
  Nb2 Nb 0.38437 0.38437 0.00000 1.00000
  Cu1 Cu 0.75000 0.25000 0.50000 1.00000
  O1 O 0.72021 0.72021 0.00000 1.00000
  O2 O 0.60637 0.10637 0.50000 1.00000
  O3 O 0.89363 0.39363 0.50000 1.00000
  O4 O 0.27979 0.27979 0.00000 1.00000
  O5 O 0.10001 0.60001 0.50000 1.00000
  O6 O 0.39999 0.89999 0.50000 1.00000
  O7 O 0.50000 0.50000 0.00000 1.00000
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