RbCdH2Se2IO6

Alexandria ALEX

Alex-ID: agm006331192 · 空间群: P2/c (#13)

Alexandria Database API

基础信息

化学式

RbCdH2Se2IO6

Alex-ID

agm006331192

元素数

位点数

空间群

P2/c (#13)

晶系

monoclinic

体积

502.38

Å³

晶胞参数 a

6.3954

晶胞参数 b

6.9825

晶胞参数 c

11.4823

α 角

78.45

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

RbCdH2Se2IO6

2.00 · 7.7%

4.00 · 15.4%

2.00 · 7.7%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.3836

eV/atom

校正后总能量

-129.2752

原始总能量

-120.8477

电子结构

间接带隙

2.9944

直接带隙

3.0630

费米能级态密度

0.0000

总磁矩

0.0001

μB

其他信息

原型 ID

ABCD2E2F6_3_spg13

分解产物

RbCdH2Se2IO6

计算时间

2024-09-26 07:00:53.455279

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: agm006331192).

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 agm006331192
data_agm006331192
_cell_length_a     6.39542
_cell_length_b     6.98249
_cell_length_c     11.48230
_cell_angle_alpha  78.45324
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       502.37534
_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 0.82981 0.00000 0.25000 1.00000
  Rb2 Rb 0.17019 0.00000 0.75000 1.00000
  Cd1 Cd 0.46462 0.50000 0.25000 1.00000
  Cd2 Cd 0.53538 0.50000 0.75000 1.00000
  H1 H 0.35065 0.06165 0.41169 1.00000
  H2 H 0.35065 0.93835 0.08831 1.00000
  H3 H 0.64935 0.06165 0.91169 1.00000
  H4 H 0.64935 0.93835 0.58831 1.00000
  Se1 Se 0.32982 0.72162 0.48027 1.00000
  Se2 Se 0.32982 0.27838 0.01973 1.00000
  Se3 Se 0.67018 0.72162 0.98027 1.00000
  Se4 Se 0.67018 0.27838 0.51973 1.00000
  I1 I 0.01999 0.50000 0.25000 1.00000
  I2 I 0.98001 0.50000 0.75000 1.00000
  O1 O 0.23350 0.96189 0.41666 1.00000
  O2 O 0.53351 0.69260 0.38854 1.00000
  O3 O 0.54320 0.22742 0.39624 1.00000
  O4 O 0.54320 0.77258 0.10376 1.00000
  O5 O 0.53351 0.30740 0.11146 1.00000
  O6 O 0.23350 0.03811 0.08334 1.00000
  O7 O 0.76650 0.96189 0.91666 1.00000
  O8 O 0.46649 0.69260 0.88854 1.00000
  O9 O 0.45680 0.22742 0.89624 1.00000
  O10 O 0.45680 0.77258 0.60376 1.00000
  O11 O 0.46649 0.30740 0.61146 1.00000
  O12 O 0.76650 0.03811 0.58334 1.00000

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