导航

HEAS Data Platform · 材料科学计算数据库

K2CuH4(SO5)2

Alexandria ALEX

Alex-ID: agm006303552 · 空间群: P-1 (#2)

基础信息

化学式
K2CuH4(SO5)2
Alex-ID
agm006303552
元素数
5
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
235.45
ų
晶胞参数 a
5.5870
Å
晶胞参数 b
6.5532
Å
晶胞参数 c
7.7860
Å
α 角
107.97
°
β 角
107.38
°
γ 角
106.53
°

组成

元素组成(原子分数)
组成信息
化学式
K2CuH4(SO5)2
K
2.00 · 10.5%
Cu
1.00 · 5.3%
H
4.00 · 21.1%
S
2.00 · 10.5%
O
10.00 · 52.6%

能量与稳定性

凸包上方能量
0.0130
eV/atom
形成能
-1.8322
eV/atom
校正后总能量
-111.9724
eV
原始总能量
-103.6225
eV

电子结构

间接带隙
0.8249
eV
直接带隙
0.9736
eV
费米能级态密度
-0.1049
总磁矩
0.9348
μB

其他信息

原型 ID

AB2C2D4E10_8_spg2

分解产物

KHSO4 H2O CuO

计算时间

2025-02-02 04:36:53

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: agm006303552).

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 agm006303552
data_agm006303552
_cell_length_a     5.58702
_cell_length_b     6.55321
_cell_length_c     7.78598
_cell_angle_alpha  107.97214
_cell_angle_beta   107.37532
_cell_angle_gamma  106.53138
_cell_volume       235.45472
_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
  K1 K 0.01803 0.58026 0.27181 1.00000
  K2 K 0.98197 0.41974 0.72819 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.44609 0.23471 0.28555 1.00000
  H2 H 0.55391 0.76529 0.71445 1.00000
  H3 H 0.23698 0.19825 0.38037 1.00000
  H4 H 0.76302 0.80175 0.61963 1.00000
  S1 S 0.61673 0.90115 0.22644 1.00000
  S2 S 0.38327 0.09885 0.77356 1.00000
  O1 O 0.77147 0.83086 0.10350 1.00000
  O2 O 0.22853 0.16914 0.89650 1.00000
  O3 O 0.31773 0.78859 0.09546 1.00000
  O4 O 0.68227 0.21141 0.90454 1.00000
  O5 O 0.71703 0.16425 0.31683 1.00000
  O6 O 0.28297 0.83575 0.68317 1.00000
  O7 O 0.67578 0.81415 0.38166 1.00000
  O8 O 0.32422 0.18585 0.61834 1.00000
  O9 O 0.26577 0.24447 0.27555 1.00000
  O10 O 0.73423 0.75553 0.72445 1.00000
获取直接链接