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SrNb2CuClO7

Alexandria ALEX

Alex-ID: agm005286440 · 空间群: P4/mmm (#123)

基础信息

化学式
SrNb2CuClO7
Alex-ID
agm005286440
元素数
5
位点数
12
空间群
P4/mmm (#123)
晶系
tetragonal
体积
182.68
ų
晶胞参数 a
3.9501
Å
晶胞参数 b
3.9501
Å
晶胞参数 c
11.7076
Å
α 角
90.00
°
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
SrNb2CuClO7
Sr
1.00 · 8.3%
Nb
2.00 · 16.7%
Cu
1.00 · 8.3%
Cl
1.00 · 8.3%
O
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1294
eV/atom
形成能
-2.5198
eV/atom
校正后总能量
-92.1880
eV
原始总能量
-87.2720
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0172
eV
费米能级态密度
6.1458
总磁矩
0.5976
μB

其他信息

原型 ID

ABCD2E7_4_spg123

分解产物

SrNb2O6 Cu(ClO)2 CuO CuCl2

计算时间

2023-05-05 07:55:33.881680

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: agm005286440).

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 agm005286440
data_agm005286440
_cell_length_a     3.95011
_cell_length_b     3.95011
_cell_length_c     11.70761
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.67781
_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 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.81054 1.00000
  Nb2 Nb 0.00000 0.00000 0.18946 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.50000 0.50000 0.50000 1.00000
  O1 O 0.50000 0.00000 0.15942 1.00000
  O2 O 0.00000 0.00000 0.65334 1.00000
  O3 O 0.50000 0.00000 0.84058 1.00000
  O4 O 0.00000 0.00000 0.34666 1.00000
  O5 O 0.00000 0.50000 0.15942 1.00000
  O6 O 0.00000 0.50000 0.84058 1.00000
  O7 O 0.00000 0.00000 0.00000 1.00000
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