UPO5

Alexandria ALEX

Alex-ID: agm005273591 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

UPO5

Alex-ID

agm005273591

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

430.08

Å³

晶胞参数 a

5.5303

晶胞参数 b

8.9216

晶胞参数 c

9.3193

α 角

102.16

β 角

102.73

γ 角

97.98

组成

元素组成（原子分数）

组成信息

化学式

UPO5

4.00 · 14.3%

20.00 · 71.4%

能量与稳定性

凸包上方能量

0.0576

eV/atom

形成能

-3.2171

eV/atom

校正后总能量

-256.0353

原始总能量

-241.9895

电子结构

间接带隙

0.0188

直接带隙

0.0272

费米能级态密度

9.6220

总磁矩

4.1060

μB

其他信息

原型 ID

ABC5_1440_spg2

分解产物

UPO5

计算时间

2023-05-12 03:54:54.942659

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: agm005273591).

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 agm005273591
data_agm005273591
_cell_length_a     5.53034
_cell_length_b     8.92156
_cell_length_c     9.31933
_cell_angle_alpha  102.16074
_cell_angle_beta   102.73151
_cell_angle_gamma  97.98008
_cell_volume       430.08486
_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 0.35251 0.29751 0.04938 1.00000
  U2 U 0.64749 0.70249 0.95062 1.00000
  U3 U 0.33818 0.80362 0.55265 1.00000
  U4 U 0.66182 0.19638 0.44735 1.00000
  P1 P 0.09502 0.51443 0.76324 1.00000
  P2 P 0.90498 0.48557 0.23676 1.00000
  P3 P 0.27737 0.92258 0.17812 1.00000
  P4 P 0.72263 0.07742 0.82188 1.00000
  O1 O 0.00539 0.14367 0.89353 1.00000
  O2 O 0.99461 0.85633 0.10647 1.00000
  O3 O 0.97744 0.37542 0.62958 1.00000
  O4 O 0.02256 0.62458 0.37042 1.00000
  O5 O 0.72017 0.35739 0.27128 1.00000
  O6 O 0.27983 0.64261 0.72872 1.00000
  O7 O 0.42824 0.81894 0.08968 1.00000
  O8 O 0.57176 0.18106 0.91032 1.00000
  O9 O 0.43187 0.30503 0.50114 1.00000
  O10 O 0.56813 0.69497 0.49886 1.00000
  O11 O 0.88690 0.58778 0.82532 1.00000
  O12 O 0.11310 0.41222 0.17468 1.00000
  O13 O 0.27935 0.47142 0.89637 1.00000
  O14 O 0.72065 0.52858 0.10363 1.00000
  O15 O 0.88446 0.08902 0.38147 1.00000
  O16 O 0.11554 0.91098 0.61853 1.00000
  O17 O 0.35737 0.93057 0.34940 1.00000
  O18 O 0.64263 0.06943 0.65060 1.00000
  O19 O 0.35388 0.09529 0.17109 1.00000
  O20 O 0.64612 0.90471 0.82891 1.00000

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