Rb2ZnH4(SeO5)2

Alexandria ALEX

Alex-ID: agm006308518 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Rb2ZnH4(SeO5)2

Alex-ID

agm006308518

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

273.81

Å³

晶胞参数 a

5.6669

晶胞参数 b

7.0525

晶胞参数 c

8.0773

α 角

64.39

β 角

71.75

γ 角

75.29

组成

元素组成（原子分数）

组成信息

化学式

Rb2ZnH4(SeO5)2

2.00 · 10.5%

1.00 · 5.3%

4.00 · 21.1%

2.00 · 10.5%

10.00 · 52.6%

能量与稳定性

凸包上方能量

0.0078

eV/atom

形成能

-1.5442

eV/atom

校正后总能量

-102.0747

原始总能量

-95.0518

电子结构

间接带隙

3.1659

直接带隙

3.1846

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D4E10_8_spg2

分解产物

Rb2ZnH12(SeO7)2 Rb2Zn(SeO4)2

计算时间

2024-02-21 05:33:12

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: agm006308518).

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 agm006308518
data_agm006308518
_cell_length_a     5.66692
_cell_length_b     7.05253
_cell_length_c     8.07732
_cell_angle_alpha  64.39385
_cell_angle_beta   71.74932
_cell_angle_gamma  75.29126
_cell_volume       273.80748
_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 0.26777 0.56676 0.73492 1.00000
  Rb2 Rb 0.73223 0.43324 0.26508 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.85584 0.79518 0.37670 1.00000
  H2 H 0.14416 0.20482 0.62330 1.00000
  H3 H 0.14456 0.75860 0.29802 1.00000
  H4 H 0.85544 0.24140 0.70198 1.00000
  Se1 Se 0.36921 0.08960 0.22213 1.00000
  Se2 Se 0.63079 0.91040 0.77787 1.00000
  O1 O 0.16566 0.18165 0.08015 1.00000
  O2 O 0.83434 0.81835 0.91985 1.00000
  O3 O 0.65002 0.16719 0.08921 1.00000
  O4 O 0.34998 0.83281 0.91079 1.00000
  O5 O 0.39188 0.82409 0.32723 1.00000
  O6 O 0.60812 0.17591 0.67277 1.00000
  O7 O 0.26488 0.20880 0.37471 1.00000
  O8 O 0.73512 0.79120 0.62529 1.00000
  O9 O 0.98103 0.75470 0.27645 1.00000
  O10 O 0.01897 0.24530 0.72355 1.00000

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