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CuSO4

Alexandria ALEX

Alex-ID: agm005757495 · 空间群: Pban (#50)

Alexandria Database API

基础信息

化学式
CuSO4
Alex-ID
agm005757495
元素数
3
位点数
12
空间群
Pban (#50)
晶系
orthorhombic
体积
159.94
ų
晶胞参数 a
4.2721
Å
晶胞参数 b
4.2445
Å
晶胞参数 c
8.8206
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
CuSO4
Cu
2.00 · 16.7%
S
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0680
eV/atom
形成能
-1.5551
eV/atom
校正后总能量
-74.9013
eV
原始总能量
-67.9560
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0242
eV
费米能级态密度
3.1803
总磁矩
2.0176
μB

其他信息

原型 ID

ABC4_2262_spg13

分解产物

CuSO4

计算时间

2023-07-30 23:34:24.602420

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: agm005757495).

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 agm005757495
data_agm005757495
_cell_length_a     4.27210
_cell_length_b     4.24449
_cell_length_c     8.82061
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.94342
_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
  Cu1 Cu 0.00000 0.00000 0.74991 1.00000
  Cu2 Cu 0.50000 0.00000 0.24991 1.00000
  S1 S 0.00000 0.50000 0.25003 1.00000
  S2 S 0.50000 0.50000 0.75003 1.00000
  O1 O 0.20121 0.70276 0.15177 1.00000
  O2 O 0.29849 0.29755 0.84827 1.00000
  O3 O 0.20151 0.29755 0.34827 1.00000
  O4 O 0.29879 0.70276 0.65177 1.00000
  O5 O 0.79849 0.70245 0.34827 1.00000
  O6 O 0.70121 0.29724 0.65177 1.00000
  O7 O 0.79879 0.29724 0.15177 1.00000
  O8 O 0.70151 0.70245 0.84827 1.00000
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