RbZnH3(CO2)3

Alexandria ALEX

Alex-ID: agm006325595 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

RbZnH3(CO2)3

Alex-ID

agm006325595

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

372.32

Å³

晶胞参数 a

7.3644

晶胞参数 b

7.3644

晶胞参数 c

7.0919

α 角

83.35

β 角

83.35

γ 角

78.23

组成

元素组成（原子分数）

组成信息

化学式

RbZnH3(CO2)3

2.00 · 7.1%

6.00 · 21.4%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.1222

eV/atom

形成能

-1.4435

eV/atom

校正后总能量

-179.1897

原始总能量

-170.7622

电子结构

间接带隙

4.5371

直接带隙

4.5567

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3D3E6_7_spg15

分解产物

Zn(HO)2 ZnCO3 RbHCO3 H2O C

计算时间

2024-01-29 00:11:37.479277

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: agm006325595).

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 agm006325595
data_agm006325595
_cell_length_a     7.36438
_cell_length_b     7.36438
_cell_length_c     7.09189
_cell_angle_alpha  83.35126
_cell_angle_beta   83.35126
_cell_angle_gamma  78.22794
_cell_volume       372.31685
_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 0.88419 0.11581 0.75000 1.00000
  Rb2 Rb 0.11581 0.88419 0.25000 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  H1 H 0.41568 0.32462 0.95479 1.00000
  H2 H 0.63046 0.36954 0.25000 1.00000
  H3 H 0.32462 0.41568 0.45479 1.00000
  H4 H 0.67538 0.58432 0.54521 1.00000
  H5 H 0.36954 0.63046 0.75000 1.00000
  H6 H 0.58432 0.67538 0.04521 1.00000
  C1 C 0.75002 0.24998 0.25000 1.00000
  C2 C 0.36077 0.27030 0.83752 1.00000
  C3 C 0.27030 0.36077 0.33752 1.00000
  C4 C 0.72970 0.63923 0.66248 1.00000
  C5 C 0.63923 0.72970 0.16248 1.00000
  C6 C 0.24998 0.75002 0.75000 1.00000
  O1 O 0.73887 0.11013 0.37031 1.00000
  O2 O 0.48149 0.17713 0.72535 1.00000
  O3 O 0.30879 0.18574 0.32849 1.00000
  O4 O 0.88987 0.26113 0.12969 1.00000
  O5 O 0.18574 0.30879 0.82849 1.00000
  O6 O 0.82287 0.51851 0.77465 1.00000
  O7 O 0.17713 0.48149 0.22535 1.00000
  O8 O 0.81426 0.69121 0.17151 1.00000
  O9 O 0.11013 0.73887 0.87031 1.00000
  O10 O 0.69121 0.81426 0.67151 1.00000
  O11 O 0.51851 0.82287 0.27465 1.00000
  O12 O 0.26113 0.88987 0.62969 1.00000

获取直接链接