CuH2PbSO6

Alexandria ALEX

Alex-ID: agm003229397 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

CuH2PbSO6

Alex-ID

agm003229397

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

264.43

Å³

晶胞参数 a

5.7283

晶胞参数 b

4.7460

晶胞参数 c

10.1103

α 角

74.16

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

CuH2PbSO6

2.00 · 9.1%

4.00 · 18.2%

2.00 · 9.1%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0384

eV/atom

形成能

-1.6186

eV/atom

校正后总能量

-132.0590

原始总能量

-122.3046

电子结构

间接带隙

0.4173

直接带隙

0.7104

费米能级态密度

0.0155

总磁矩

2.0060

μB

其他信息

原型 ID

ABCD2E6_24_spg11

分解产物

PbSO4 CuO H2O

计算时间

2021-12-10 00:47:49.447835

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: agm003229397).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003229397
data_agm003229397
_cell_length_a     5.72832
_cell_length_b     4.74604
_cell_length_c     10.11034
_cell_angle_alpha  74.15587
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.42566
_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 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.25000 0.60958 0.94626 1.00000
  H2 H 0.75000 0.39042 0.05374 1.00000
  H3 H 0.25000 0.24364 0.13232 1.00000
  H4 H 0.75000 0.75636 0.86768 1.00000
  Pb1 Pb 0.25000 0.02684 0.65943 1.00000
  Pb2 Pb 0.75000 0.97316 0.34057 1.00000
  S1 S 0.25000 0.53918 0.33313 1.00000
  S2 S 0.75000 0.46082 0.66687 1.00000
  O1 O 0.25000 0.55813 0.47686 1.00000
  O2 O 0.75000 0.44187 0.52314 1.00000
  O3 O 0.25000 0.22670 0.32877 1.00000
  O4 O 0.75000 0.77330 0.67123 1.00000
  O5 O 0.96345 0.31503 0.74235 1.00000
  O6 O 0.46345 0.68497 0.25765 1.00000
  O7 O 0.03655 0.68497 0.25765 1.00000
  O8 O 0.53655 0.31503 0.74235 1.00000
  O9 O 0.25000 0.25336 0.03351 1.00000
  O10 O 0.75000 0.74664 0.96649 1.00000
  O11 O 0.25000 0.83016 0.90813 1.00000
  O12 O 0.75000 0.16984 0.09187 1.00000

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