DyP3H5O6

Alexandria ALEX

Alex-ID: agm005255227 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

DyP3H5O6

Alex-ID

agm005255227

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

455.56

Å³

晶胞参数 a

8.1514

晶胞参数 b

8.1514

晶胞参数 c

12.4609

α 角

58.28

β 角

58.28

γ 角

41.72

组成

元素组成（原子分数）

组成信息

化学式

DyP3H5O6

2.00 · 6.7%

6.00 · 20.0%

10.00 · 33.3%

12.00 · 40.0%

能量与稳定性

凸包上方能量

0.1490

eV/atom

形成能

-1.8194

eV/atom

校正后总能量

-188.1436

原始总能量

-179.7161

电子结构

间接带隙

1.0869

直接带隙

1.0869

费米能级态密度

-0.0145

总磁矩

2.0000

μB

其他信息

原型 ID

AB3C5D6_4_spg5

分解产物

PH3 DyPO4 P H2O

计算时间

2023-05-14 03:54:09.161414

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: agm005255227).

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 agm005255227
data_agm005255227
_cell_length_a     8.15144
_cell_length_b     8.15144
_cell_length_c     12.46087
_cell_angle_alpha  58.28442
_cell_angle_beta   58.28442
_cell_angle_gamma  41.72185
_cell_volume       455.55887
_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
  Dy1 Dy 0.01442 0.98558 0.50000 1.00000
  Dy2 Dy 0.01832 0.98168 0.00000 1.00000
  P1 P 0.09724 0.21229 0.64030 1.00000
  P2 P 0.78771 0.90276 0.35970 1.00000
  P3 P 0.60423 0.58071 0.28374 1.00000
  P4 P 0.41929 0.39577 0.71626 1.00000
  P5 P 0.68970 0.65568 0.91166 1.00000
  P6 P 0.34432 0.31030 0.08834 1.00000
  H1 H 0.51314 0.50204 0.26733 1.00000
  H2 H 0.49796 0.48686 0.73267 1.00000
  H3 H 0.78611 0.75102 0.90495 1.00000
  H4 H 0.24898 0.21389 0.09505 1.00000
  H5 H 0.69881 0.67237 0.15611 1.00000
  H6 H 0.32763 0.30119 0.84389 1.00000
  H7 H 0.72057 0.68926 0.78046 1.00000
  H8 H 0.31074 0.27943 0.21954 1.00000
  H9 H 0.29554 0.22132 0.58819 1.00000
  H10 H 0.77868 0.70446 0.41181 1.00000
  O1 O 0.85527 0.37279 0.97527 1.00000
  O2 O 0.40750 0.82032 0.97663 1.00000
  O3 O 0.17968 0.59250 0.02337 1.00000
  O4 O 0.62721 0.14473 0.02473 1.00000
  O5 O 0.10349 0.06242 0.78173 1.00000
  O6 O 0.93758 0.89651 0.21827 1.00000
  O7 O 0.13780 0.10912 0.54788 1.00000
  O8 O 0.89088 0.86220 0.45212 1.00000
  O9 O 0.82576 0.35000 0.34876 1.00000
  O10 O 0.38175 0.80170 0.34965 1.00000
  O11 O 0.19830 0.61825 0.65035 1.00000
  O12 O 0.65000 0.17424 0.65124 1.00000

获取直接链接