RbZnCu2H3(SeO5)2

Alexandria ALEX

Alex-ID: agm006325474 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

RbZnCu2H3(SeO5)2

Alex-ID

agm006325474

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

298.82

Å³

晶胞参数 a

6.4283

晶胞参数 b

7.5445

晶胞参数 c

7.3465

α 角

79.23

β 角

67.21

γ 角

65.53

组成

元素组成（原子分数）

组成信息

化学式

RbZnCu2H3(SeO5)2

1.00 · 5.3%

2.00 · 10.5%

3.00 · 15.8%

2.00 · 10.5%

10.00 · 52.6%

能量与稳定性

凸包上方能量

0.0939

eV/atom

形成能

-1.2743

eV/atom

校正后总能量

-101.0607

原始总能量

-94.0378

电子结构

间接带隙

1.0534

直接带隙

1.1554

费米能级态密度

-0.0524

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D2E3F10_37_spg1

分解产物

Rb2ZnH12(SeO7)2 CuO CuSeO3 ZnSeO3 Rb2Zn(SeO4)2

计算时间

2024-07-09 21:41:28.849155

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: agm006325474).

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 agm006325474
data_agm006325474
_cell_length_a     6.42831
_cell_length_b     7.54446
_cell_length_c     7.34650
_cell_angle_alpha  79.23227
_cell_angle_beta   67.20854
_cell_angle_gamma  65.52933
_cell_volume       298.81908
_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
  Rb1 Rb 0.95180 0.47755 0.58646 1.00000
  Zn1 Zn 0.72756 0.96814 0.98318 1.00000
  Cu1 Cu 0.40250 0.49274 0.04261 1.00000
  Cu2 Cu 0.21496 0.27743 0.97234 1.00000
  H1 H 0.43928 0.82559 0.28360 1.00000
  H2 H 0.61282 0.20941 0.71339 1.00000
  H3 H 0.40419 0.82457 0.07275 1.00000
  Se1 Se 0.73738 0.23597 0.25948 1.00000
  Se2 Se 0.26670 0.82755 0.71040 1.00000
  O1 O 0.87844 0.37262 0.08153 1.00000
  O2 O 0.43841 0.34861 0.28039 1.00000
  O3 O 0.00678 0.77861 0.79102 1.00000
  O4 O 0.41806 0.71239 0.87522 1.00000
  O5 O 0.44681 0.89115 0.14944 1.00000
  O6 O 0.55066 0.20664 0.86012 1.00000
  O7 O 0.84314 0.00644 0.18339 1.00000
  O8 O 0.20006 0.06348 0.71096 1.00000
  O9 O 0.78072 0.22717 0.46831 1.00000
  O10 O 0.44834 0.71954 0.49640 1.00000

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