U2CuP2(H4O5)4

Alexandria ALEX

Alex-ID: agm005266482 · 空间群: P4/n (#85)

Alexandria Database API

基础信息

化学式

U2CuP2(H4O5)4

Alex-ID

agm005266482

元素数

位点数

空间群

P4/n (#85)

晶系

tetragonal

体积

860.33

Å³

晶胞参数 a

7.0069

晶胞参数 b

7.0069

晶胞参数 c

17.5232

α 角

90.00

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

U2CuP2(H4O5)4

4.00 · 4.9%

2.00 · 2.4%

4.00 · 4.9%

32.00 · 39.0%

40.00 · 48.8%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.0305

eV/atom

校正后总能量

-543.6122

原始总能量

-515.5206

电子结构

间接带隙

0.9672

直接带隙

1.1752

费米能级态密度

-0.1013

总磁矩

1.9668

μB

其他信息

原型 ID

AB2C2D16E20_0_spg85

分解产物

U2CuP2(H4O5)4

计算时间

2023-02-24 11:07:48.342277

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: agm005266482).

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 agm005266482
data_agm005266482
_cell_length_a     7.00689
_cell_length_b     7.00689
_cell_length_c     17.52323
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       860.32860
_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
  U1 U 0.00000 0.50000 0.94842 1.00000
  U2 U 0.50000 0.00000 0.05158 1.00000
  U3 U 0.00000 0.50000 0.44850 1.00000
  U4 U 0.50000 0.00000 0.55150 1.00000
  Cu1 Cu 0.00000 0.50000 0.68907 1.00000
  Cu2 Cu 0.50000 0.00000 0.31093 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000
  P3 P 0.50000 0.50000 0.50000 1.00000
  P4 P 0.00000 0.00000 0.50000 1.00000
  H1 H 0.67756 0.62153 0.14352 1.00000
  H2 H 0.32244 0.37847 0.14352 1.00000
  H3 H 0.12153 0.82244 0.14352 1.00000
  H4 H 0.87847 0.17756 0.14352 1.00000
  H5 H 0.82244 0.87847 0.85648 1.00000
  H6 H 0.17756 0.12153 0.85648 1.00000
  H7 H 0.37847 0.67756 0.85648 1.00000
  H8 H 0.62153 0.32244 0.85648 1.00000
  H9 H 0.90830 0.83252 0.64393 1.00000
  H10 H 0.09170 0.16748 0.64393 1.00000
  H11 H 0.33252 0.59170 0.64393 1.00000
  H12 H 0.66748 0.40830 0.64393 1.00000
  H13 H 0.59170 0.66748 0.35607 1.00000
  H14 H 0.40830 0.33252 0.35607 1.00000
  H15 H 0.16748 0.90830 0.35607 1.00000
  H16 H 0.83252 0.09170 0.35607 1.00000
  H17 H 0.88022 0.82657 0.73484 1.00000
  H18 H 0.11978 0.17343 0.73484 1.00000
  H19 H 0.32657 0.61978 0.73484 1.00000
  H20 H 0.67343 0.38022 0.73484 1.00000
  H21 H 0.61978 0.67343 0.26516 1.00000
  H22 H 0.38022 0.32657 0.26516 1.00000
  H23 H 0.17343 0.88022 0.26516 1.00000
  H24 H 0.82657 0.11978 0.26516 1.00000
  H25 H 0.78683 0.46593 0.19290 1.00000
  H26 H 0.21317 0.53407 0.19290 1.00000
  H27 H 0.96593 0.71317 0.19290 1.00000
  H28 H 0.03407 0.28683 0.19290 1.00000
  H29 H 0.71317 0.03407 0.80710 1.00000
  H30 H 0.28683 0.96593 0.80710 1.00000
  H31 H 0.53407 0.78683 0.80710 1.00000
  H32 H 0.46593 0.21317 0.80710 1.00000
  O1 O 0.00000 0.50000 0.55276 1.00000
  O2 O 0.50000 0.00000 0.44724 1.00000
  O3 O 0.00000 0.50000 0.05160 1.00000
  O4 O 0.50000 0.00000 0.94840 1.00000
  O5 O 0.00000 0.50000 0.34524 1.00000
  O6 O 0.50000 0.00000 0.65476 1.00000
  O7 O 0.00000 0.50000 0.84430 1.00000
  O8 O 0.50000 0.00000 0.15570 1.00000
  O9 O 0.32667 0.54157 0.94722 1.00000
  O10 O 0.67333 0.45843 0.94722 1.00000
  O11 O 0.04157 0.17333 0.94722 1.00000
  O12 O 0.95843 0.82667 0.94722 1.00000
  O13 O 0.17333 0.95843 0.05278 1.00000
  O14 O 0.82667 0.04157 0.05278 1.00000
  O15 O 0.45843 0.32667 0.05278 1.00000
  O16 O 0.54157 0.67333 0.05278 1.00000
  O17 O 0.32716 0.45305 0.44754 1.00000
  O18 O 0.67284 0.54695 0.44754 1.00000
  O19 O 0.95305 0.17284 0.44754 1.00000
  O20 O 0.04695 0.82716 0.44754 1.00000
  O21 O 0.17284 0.04695 0.55246 1.00000
  O22 O 0.82716 0.95305 0.55246 1.00000
  O23 O 0.54695 0.32716 0.55246 1.00000
  O24 O 0.45305 0.67284 0.55246 1.00000
  O25 O 0.96437 0.78114 0.69144 1.00000
  O26 O 0.03563 0.21886 0.69144 1.00000
  O27 O 0.28114 0.53563 0.69144 1.00000
  O28 O 0.71886 0.46437 0.69144 1.00000
  O29 O 0.53563 0.71886 0.30856 1.00000
  O30 O 0.46437 0.28114 0.30856 1.00000
  O31 O 0.21886 0.96437 0.30856 1.00000
  O32 O 0.78114 0.03563 0.30856 1.00000
  O33 O 0.74513 0.60282 0.19237 1.00000
  O34 O 0.25487 0.39718 0.19237 1.00000
  O35 O 0.10282 0.75487 0.19237 1.00000
  O36 O 0.89718 0.24513 0.19237 1.00000
  O37 O 0.75487 0.89718 0.80763 1.00000
  O38 O 0.24513 0.10282 0.80763 1.00000
  O39 O 0.39718 0.74513 0.80763 1.00000
  O40 O 0.60282 0.25487 0.80763 1.00000

获取直接链接