K2Cr2Cd(H2O5)2

Alexandria ALEX

Alex-ID: agm005288514 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K2Cr2Cd(H2O5)2

Alex-ID

agm005288514

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

267.67

Å³

晶胞参数 a

6.1252

晶胞参数 b

6.1257

晶胞参数 c

8.7031

α 角

98.64

β 角

95.62

γ 角

121.97

组成

元素组成（原子分数）

组成信息

化学式

K2Cr2Cd(H2O5)2

2.00 · 10.5%

1.00 · 5.3%

4.00 · 21.1%

10.00 · 52.6%

能量与稳定性

凸包上方能量

0.1910

eV/atom

形成能

-1.5444

eV/atom

校正后总能量

-114.2589

原始总能量

-103.2100

电子结构

间接带隙

0.0121

直接带隙

0.0121

费米能级态密度

5.3776

总磁矩

5.6338

μB

其他信息

原型 ID

AB2C2D4E10_82_spg2

分解产物

K2Cr2Cd(H2O5)2

计算时间

2024-10-19 04:34:09

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: agm005288514).

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 agm005288514
data_agm005288514
_cell_length_a     6.12518
_cell_length_b     6.12568
_cell_length_c     8.70312
_cell_angle_alpha  98.64107
_cell_angle_beta   95.62404
_cell_angle_gamma  121.97002
_cell_volume       267.66780
_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
  K1 K 0.20735 0.67996 0.33717 1.00000
  K2 K 0.79265 0.32004 0.66283 1.00000
  Cr1 Cr 0.55693 0.17202 0.14418 1.00000
  Cr2 Cr 0.44307 0.82798 0.85582 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  H1 H 0.81156 0.96593 0.27841 1.00000
  H2 H 0.18844 0.03407 0.72159 1.00000
  H3 H 0.67451 0.66168 0.18877 1.00000
  H4 H 0.32549 0.33832 0.81123 1.00000
  O1 O 0.85155 0.83667 0.22594 1.00000
  O2 O 0.70773 0.17569 0.32395 1.00000
  O3 O 0.29227 0.82431 0.67605 1.00000
  O4 O 0.60758 0.60774 0.50699 1.00000
  O5 O 0.39242 0.39226 0.49301 1.00000
  O6 O 0.40400 0.34742 0.15040 1.00000
  O7 O 0.59600 0.65258 0.84960 1.00000
  O8 O 0.72250 0.17067 0.97498 1.00000
  O9 O 0.27750 0.82933 0.02502 1.00000
  O10 O 0.14845 0.16333 0.77406 1.00000

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