Cr2Cu3H4(S3O10)2

Alexandria ALEX

Alex-ID: agm006281156 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Cr2Cu3H4(S3O10)2

Alex-ID

agm006281156

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

432.04

Å³

晶胞参数 a

6.3068

晶胞参数 b

8.4575

晶胞参数 c

8.5875

α 角

82.33

β 角

72.96

γ 角

82.56

组成

元素组成（原子分数）

组成信息

化学式

Cr2Cu3H4(S3O10)2

2.00 · 5.7%

3.00 · 8.6%

4.00 · 11.4%

6.00 · 17.1%

20.00 · 57.1%

能量与稳定性

凸包上方能量

0.1269

eV/atom

形成能

-1.6104

eV/atom

校正后总能量

-224.9789

原始总能量

-202.9263

电子结构

间接带隙

0.1573

直接带隙

0.1910

费米能级态密度

4.2464

总磁矩

3.0913

μB

其他信息

原型 ID

A2B3C4D6E20_0_spg2

分解产物

H4SO5 Cu3S2 CuSO4 Cr2(SO4)3 Cu

计算时间

2024-05-29 10:18:07.315425

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: agm006281156).

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 agm006281156
data_agm006281156
_cell_length_a     6.30677
_cell_length_b     8.45751
_cell_length_c     8.58753
_cell_angle_alpha  82.32867
_cell_angle_beta   72.95515
_cell_angle_gamma  82.56429
_cell_volume       432.04090
_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
  Cr1 Cr 0.83990 0.88380 0.60552 1.00000
  Cr2 Cr 0.16010 0.11620 0.39448 1.00000
  Cu1 Cu 0.71182 0.72539 0.30379 1.00000
  Cu2 Cu 0.28818 0.27461 0.69621 1.00000
  Cu3 Cu 0.50000 0.00000 0.00000 1.00000
  H1 H 0.89084 0.43561 0.31178 1.00000
  H2 H 0.10916 0.56439 0.68822 1.00000
  H3 H 0.70550 0.44823 0.48303 1.00000
  H4 H 0.29450 0.55177 0.51697 1.00000
  S1 S 0.72556 0.64918 0.94134 1.00000
  S2 S 0.27444 0.35082 0.05866 1.00000
  S3 S 0.29852 0.88674 0.70741 1.00000
  S4 S 0.70148 0.11326 0.29259 1.00000
  S5 S 0.80081 0.23256 0.74124 1.00000
  S6 S 0.19919 0.76744 0.25876 1.00000
  O1 O 0.74426 0.49288 0.36643 1.00000
  O2 O 0.25574 0.50712 0.63357 1.00000
  O3 O 0.97152 0.75738 0.40328 1.00000
  O4 O 0.02848 0.24262 0.59672 1.00000
  O5 O 0.52463 0.77906 0.95994 1.00000
  O6 O 0.47537 0.22094 0.04006 1.00000
  O7 O 0.75767 0.04627 0.77672 1.00000
  O8 O 0.24233 0.95373 0.22328 1.00000
  O9 O 0.87665 0.69272 0.75867 1.00000
  O10 O 0.12335 0.30728 0.24133 1.00000
  O11 O 0.16149 0.92722 0.57059 1.00000
  O12 O 0.83851 0.07278 0.42941 1.00000
  O13 O 0.86051 0.67919 0.05053 1.00000
  O14 O 0.13949 0.32081 0.94947 1.00000
  O15 O 0.62472 0.31246 0.66120 1.00000
  O16 O 0.37528 0.68754 0.33880 1.00000
  O17 O 0.70726 0.95527 0.22365 1.00000
  O18 O 0.29274 0.04473 0.77635 1.00000
  O19 O 0.53565 0.84538 0.59808 1.00000
  O20 O 0.46435 0.15462 0.40192 1.00000

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