CdP4(HO2)8

Alexandria ALEX

Alex-ID: agm006733799 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CdP4(HO2)8

Alex-ID

agm006733799

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

376.08

Å³

晶胞参数 a

5.4388

晶胞参数 b

7.5231

晶胞参数 c

9.4739

α 角

81.40

β 角

79.60

γ 角

84.57

组成

元素组成（原子分数）

组成信息

化学式

CdP4(HO2)8

1.00 · 3.4%

4.00 · 13.8%

8.00 · 27.6%

16.00 · 55.2%

能量与稳定性

凸包上方能量

0.0930

eV/atom

形成能

-1.9020

eV/atom

校正后总能量

-182.9695

原始总能量

-171.7329

电子结构

间接带隙

0.2794

直接带隙

0.2999

费米能级态密度

0.8399

总磁矩

2.0788

μB

其他信息

原型 ID

AB4C8D16_8_spg2

分解产物

Cd(PO5)2 Cd(PO3)2 PH3O4 Cd2P2O7

计算时间

2024-01-28 19:14:21.866615

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: agm006733799).

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 agm006733799
data_agm006733799
_cell_length_a     5.43877
_cell_length_b     7.52311
_cell_length_c     9.47390
_cell_angle_alpha  81.40405
_cell_angle_beta   79.60374
_cell_angle_gamma  84.57336
_cell_volume       376.07982
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  P1 P 0.87365 0.31271 0.28165 1.00000
  P2 P 0.46257 0.81025 0.18985 1.00000
  P3 P 0.53743 0.18975 0.81015 1.00000
  P4 P 0.12635 0.68729 0.71835 1.00000
  H1 H 0.87055 0.62052 0.19310 1.00000
  H2 H 0.79049 0.29822 0.52244 1.00000
  H3 H 0.75889 0.42635 0.72254 1.00000
  H4 H 0.73681 0.94350 0.74155 1.00000
  H5 H 0.26319 0.05650 0.25845 1.00000
  H6 H 0.24111 0.57365 0.27746 1.00000
  H7 H 0.20951 0.70178 0.47756 1.00000
  H8 H 0.12945 0.37948 0.80690 1.00000
  O1 O 0.74806 0.77570 0.15084 1.00000
  O2 O 0.90829 0.24783 0.44273 1.00000
  O3 O 0.98033 0.82920 0.80602 1.00000
  O4 O 0.01606 0.49759 0.76196 1.00000
  O5 O 0.59957 0.32979 0.25531 1.00000
  O6 O 0.36570 0.64354 0.30986 1.00000
  O7 O 0.41713 0.97688 0.27589 1.00000
  O8 O 0.67836 0.17222 0.93512 1.00000
  O9 O 0.32164 0.82778 0.06488 1.00000
  O10 O 0.58287 0.02312 0.72411 1.00000
  O11 O 0.63430 0.35646 0.69014 1.00000
  O12 O 0.40043 0.67021 0.74469 1.00000
  O13 O 0.98394 0.50241 0.23804 1.00000
  O14 O 0.01967 0.17080 0.19398 1.00000
  O15 O 0.09171 0.75217 0.55727 1.00000
  O16 O 0.25194 0.22430 0.84916 1.00000

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