ZnRe2(H2O3)4

Alexandria ALEX

Alex-ID: agm006709161 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

ZnRe2(H2O3)4

Alex-ID

agm006709161

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

293.42

Å³

晶胞参数 a

6.9933

晶胞参数 b

7.0838

晶胞参数 c

7.4252

α 角

61.94

β 角

67.92

γ 角

69.10

组成

元素组成（原子分数）

组成信息

化学式

ZnRe2(H2O3)4

1.00 · 4.3%

2.00 · 8.7%

8.00 · 34.8%

12.00 · 52.2%

能量与稳定性

凸包上方能量

0.0038

eV/atom

形成能

-1.7227

eV/atom

校正后总能量

-151.2135

原始总能量

-142.7860

电子结构

间接带隙

3.8277

直接带隙

3.8740

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C8D12_1_spg2

分解产物

Zn(ReO4)2 H2O

计算时间

2024-04-13 17:44:10

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: agm006709161).

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 agm006709161
data_agm006709161
_cell_length_a     6.99327
_cell_length_b     7.08380
_cell_length_c     7.42516
_cell_angle_alpha  61.93791
_cell_angle_beta   67.92132
_cell_angle_gamma  69.10227
_cell_volume       293.42107
_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
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Re1 Re 0.08602 0.32541 0.29594 1.00000
  Re2 Re 0.91398 0.67459 0.70406 1.00000
  H1 H 0.37362 0.68843 0.36917 1.00000
  H2 H 0.71791 0.96452 0.25968 1.00000
  H3 H 0.39149 0.42262 0.72578 1.00000
  H4 H 0.72899 0.19281 0.05860 1.00000
  H5 H 0.27101 0.80719 0.94140 1.00000
  H6 H 0.60851 0.57738 0.27422 1.00000
  H7 H 0.28209 0.03548 0.74032 1.00000
  H8 H 0.62638 0.31157 0.63083 1.00000
  O1 O 0.19859 0.12280 0.18926 1.00000
  O2 O 0.14742 0.57382 0.10255 1.00000
  O3 O 0.18271 0.24753 0.51189 1.00000
  O4 O 0.19150 0.64488 0.61998 1.00000
  O5 O 0.64803 0.07666 0.14731 1.00000
  O6 O 0.48259 0.69260 0.23619 1.00000
  O7 O 0.51741 0.30740 0.76381 1.00000
  O8 O 0.35197 0.92334 0.85269 1.00000
  O9 O 0.80850 0.35512 0.38002 1.00000
  O10 O 0.81729 0.75247 0.48811 1.00000
  O11 O 0.85258 0.42618 0.89745 1.00000
  O12 O 0.80141 0.87720 0.81074 1.00000

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