CuH20S2(NO7)2

Alexandria ALEX

Alex-ID: agm005229072 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

CuH20S2(NO7)2

Alex-ID

agm005229072

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

719.50

Å³

晶胞参数 a

12.8777

晶胞参数 b

6.1738

晶胞参数 c

9.4709

α 角

72.85

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

CuH20S2(NO7)2

2.00 · 2.6%

40.00 · 51.3%

4.00 · 5.1%

28.00 · 35.9%

能量与稳定性

凸包上方能量

0.0093

eV/atom

形成能

-1.3579

eV/atom

校正后总能量

-430.9782

原始总能量

-408.6602

电子结构

间接带隙

0.7089

直接带隙

0.7089

费米能级态密度

-0.5111

总磁矩

2.0010

μB

其他信息

原型 ID

AB2C2D14E20_1_spg14

分解产物

H18SO12 H13S2N3O8 H10SO8 Cu N2

计算时间

2024-10-04 22:27:10

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: agm005229072).

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 agm005229072
data_agm005229072
_cell_length_a     12.87770
_cell_length_b     6.17382
_cell_length_c     9.47091
_cell_angle_alpha  72.85077
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       719.50323
_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 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.14942 0.76849 0.54070 1.00000
  H2 H 0.64942 0.23151 0.95930 1.00000
  H3 H 0.85058 0.23151 0.45930 1.00000
  H4 H 0.35058 0.76849 0.04070 1.00000
  H5 H 0.18829 0.57390 0.70234 1.00000
  H6 H 0.68829 0.42610 0.79766 1.00000
  H7 H 0.81171 0.42610 0.29766 1.00000
  H8 H 0.31171 0.57390 0.20234 1.00000
  H9 H 0.11842 0.48850 0.57771 1.00000
  H10 H 0.61842 0.51150 0.92229 1.00000
  H11 H 0.88158 0.51150 0.42229 1.00000
  H12 H 0.38158 0.48850 0.07771 1.00000
  H13 H 0.06202 0.64682 0.67444 1.00000
  H14 H 0.56202 0.35318 0.82556 1.00000
  H15 H 0.93798 0.35318 0.32556 1.00000
  H16 H 0.43798 0.64682 0.17444 1.00000
  H17 H 0.40863 0.66919 0.69326 1.00000
  H18 H 0.90863 0.33081 0.80674 1.00000
  H19 H 0.59137 0.33081 0.30674 1.00000
  H20 H 0.09137 0.66919 0.19326 1.00000
  H21 H 0.37816 0.90009 0.73095 1.00000
  H22 H 0.87816 0.09991 0.76905 1.00000
  H23 H 0.62184 0.09991 0.26905 1.00000
  H24 H 0.12184 0.90009 0.23095 1.00000
  H25 H 0.39037 0.05098 0.20931 1.00000
  H26 H 0.89037 0.94902 0.29069 1.00000
  H27 H 0.60963 0.94902 0.79069 1.00000
  H28 H 0.10963 0.05098 0.70931 1.00000
  H29 H 0.31052 0.96777 0.33810 1.00000
  H30 H 0.81052 0.03223 0.16190 1.00000
  H31 H 0.68948 0.03223 0.66190 1.00000
  H32 H 0.18948 0.96777 0.83810 1.00000
  H33 H 0.56727 0.67870 0.40953 1.00000
  H34 H 0.06727 0.32130 0.09047 1.00000
  H35 H 0.43273 0.32130 0.59047 1.00000
  H36 H 0.93273 0.67870 0.90953 1.00000
  H37 H 0.63998 0.69410 0.54419 1.00000
  H38 H 0.13998 0.30590 0.95581 1.00000
  H39 H 0.36002 0.30590 0.45581 1.00000
  H40 H 0.86002 0.69410 0.04419 1.00000
  S1 S 0.35282 0.25094 0.88193 1.00000
  S2 S 0.85282 0.74906 0.61807 1.00000
  S3 S 0.64718 0.74906 0.11807 1.00000
  S4 S 0.14718 0.25094 0.38193 1.00000
  N1 N 0.13036 0.62133 0.62324 1.00000
  N2 N 0.63036 0.37867 0.87676 1.00000
  N3 N 0.86964 0.37867 0.37676 1.00000
  N4 N 0.36964 0.62133 0.12324 1.00000
  O1 O 0.25461 0.38232 0.86938 1.00000
  O2 O 0.75461 0.61768 0.63062 1.00000
  O3 O 0.74539 0.61768 0.13062 1.00000
  O4 O 0.24539 0.38232 0.36938 1.00000
  O5 O 0.40549 0.23676 0.02401 1.00000
  O6 O 0.90549 0.76324 0.47599 1.00000
  O7 O 0.59451 0.76324 0.97599 1.00000
  O8 O 0.09451 0.23676 0.52401 1.00000
  O9 O 0.42369 0.37381 0.75728 1.00000
  O10 O 0.92369 0.62619 0.74272 1.00000
  O11 O 0.57631 0.62619 0.24272 1.00000
  O12 O 0.07631 0.37381 0.25728 1.00000
  O13 O 0.33127 0.01768 0.87111 1.00000
  O14 O 0.83127 0.98232 0.62889 1.00000
  O15 O 0.66873 0.98232 0.12889 1.00000
  O16 O 0.16873 0.01768 0.37111 1.00000
  O17 O 0.39307 0.83358 0.64950 1.00000
  O18 O 0.89307 0.16642 0.85050 1.00000
  O19 O 0.60693 0.16642 0.35050 1.00000
  O20 O 0.10693 0.83358 0.14950 1.00000
  O21 O 0.38294 0.94850 0.31074 1.00000
  O22 O 0.88294 0.05150 0.18926 1.00000
  O23 O 0.61706 0.05150 0.68926 1.00000
  O24 O 0.11706 0.94850 0.81074 1.00000
  O25 O 0.56674 0.70888 0.50748 1.00000
  O26 O 0.06674 0.29112 0.99252 1.00000
  O27 O 0.43326 0.29112 0.49252 1.00000
  O28 O 0.93326 0.70888 0.00748 1.00000

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