CaCd2H12(IO)6

Alexandria ALEX

Alex-ID: agm006308541 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

CaCd2H12(IO)6

Alex-ID

agm006308541

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

1,204.43

Å³

晶胞参数 a

9.1947

晶胞参数 b

9.1947

晶胞参数 c

15.1173

α 角

80.80

β 角

80.80

γ 角

74.13

组成

元素组成（原子分数）

组成信息

化学式

CaCd2H12(IO)6

2.00 · 3.7%

4.00 · 7.4%

24.00 · 44.4%

12.00 · 22.2%

能量与稳定性

凸包上方能量

0.0011

eV/atom

形成能

-1.2329

eV/atom

校正后总能量

-230.1287

原始总能量

-221.7012

电子结构

间接带隙

2.7454

直接带隙

2.7454

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6D6E12_5_spg12

分解产物

CaI2 CdI2 H2O

计算时间

2024-11-02 06:15:14.900201

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: agm006308541).

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 agm006308541
data_agm006308541
_cell_length_a     9.19475
_cell_length_b     9.19475
_cell_length_c     15.11735
_cell_angle_alpha  80.79821
_cell_angle_beta   80.79821
_cell_angle_gamma  74.13220
_cell_volume       1204.43124
_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
  Ca1 Ca 0.61422 0.61422 0.74394 1.00000
  Ca2 Ca 0.38578 0.38578 0.25606 1.00000
  Cd1 Cd 0.98393 0.98393 0.81203 1.00000
  Cd2 Cd 0.01607 0.01607 0.18797 1.00000
  Cd3 Cd 0.23632 0.23632 0.65868 1.00000
  Cd4 Cd 0.76368 0.76368 0.34132 1.00000
  H1 H 0.72928 0.87350 0.63262 1.00000
  H2 H 0.87350 0.72928 0.63262 1.00000
  H3 H 0.27072 0.12650 0.36738 1.00000
  H4 H 0.12650 0.27072 0.36738 1.00000
  H5 H 0.34191 0.66746 0.64322 1.00000
  H6 H 0.66746 0.34191 0.64322 1.00000
  H7 H 0.65809 0.33254 0.35678 1.00000
  H8 H 0.33254 0.65809 0.35678 1.00000
  H9 H 0.43744 0.77324 0.58677 1.00000
  H10 H 0.77324 0.43744 0.58677 1.00000
  H11 H 0.56256 0.22676 0.41323 1.00000
  H12 H 0.22676 0.56256 0.41323 1.00000
  H13 H 0.35183 0.49600 0.84534 1.00000
  H14 H 0.49600 0.35183 0.84534 1.00000
  H15 H 0.64817 0.50400 0.15466 1.00000
  H16 H 0.50400 0.64817 0.15466 1.00000
  H17 H 0.40180 0.86248 0.85224 1.00000
  H18 H 0.86248 0.40180 0.85224 1.00000
  H19 H 0.59820 0.13752 0.14776 1.00000
  H20 H 0.13752 0.59820 0.14776 1.00000
  H21 H 0.56373 0.88572 0.84973 1.00000
  H22 H 0.88572 0.56373 0.84973 1.00000
  H23 H 0.43627 0.11428 0.15027 1.00000
  H24 H 0.11428 0.43627 0.15027 1.00000
  I1 I 0.05162 0.05162 0.62017 1.00000
  I2 I 0.94838 0.94838 0.37983 1.00000
  I3 I 0.17125 0.17125 0.85164 1.00000
  I4 I 0.82875 0.82875 0.14836 1.00000
  I5 I 0.68261 0.08879 0.88886 1.00000
  I6 I 0.08879 0.68261 0.88886 1.00000
  I7 I 0.31739 0.91121 0.11114 1.00000
  I8 I 0.91121 0.31739 0.11114 1.00000
  I9 I 0.14292 0.54678 0.59269 1.00000
  I10 I 0.54678 0.14292 0.59269 1.00000
  I11 I 0.85708 0.45322 0.40731 1.00000
  I12 I 0.45322 0.85708 0.40731 1.00000
  O1 O 0.76662 0.76662 0.65792 1.00000
  O2 O 0.23338 0.23338 0.34208 1.00000
  O3 O 0.42162 0.71819 0.64742 1.00000
  O4 O 0.71819 0.42162 0.64742 1.00000
  O5 O 0.57838 0.28181 0.35258 1.00000
  O6 O 0.28181 0.57838 0.35258 1.00000
  O7 O 0.45752 0.45752 0.81823 1.00000
  O8 O 0.54248 0.54248 0.18177 1.00000
  O9 O 0.50952 0.81465 0.83582 1.00000
  O10 O 0.81465 0.50952 0.83582 1.00000
  O11 O 0.49048 0.18535 0.16418 1.00000
  O12 O 0.18535 0.49048 0.16418 1.00000

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