Pu(PO3)4

Alexandria ALEX

Alex-ID: agm012889623 · 空间群: I422 (#97)

Alexandria Database API

基础信息

化学式

Pu(PO3)4

Alex-ID

agm012889623

元素数

位点数

空间群

I422 (#97)

晶系

tetragonal

体积

970.86

Å³

晶胞参数 a

11.0005

晶胞参数 b

11.0005

晶胞参数 c

11.0005

α 角

117.75

β 角

117.75

γ 角

93.95

组成

元素组成（原子分数）

组成信息

化学式

Pu(PO3)4

4.00 · 5.9%

16.00 · 23.5%

48.00 · 70.6%

能量与稳定性

凸包上方能量

0.0007

eV/atom

形成能

-2.7710

eV/atom

校正后总能量

-570.3080

原始总能量

-536.5981

电子结构

间接带隙

0.0026

直接带隙

0.0034

费米能级态密度

43.4957

总磁矩

-0.2463

μB

其他信息

原型 ID

AB4C12_70_spg97

分解产物

Pu(PO3)4

计算时间

2025-03-03 07:37:28.138214

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: agm012889623).

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 agm012889623
data_agm012889623
_cell_length_a     11.00051
_cell_length_b     11.00051
_cell_length_c     11.00051
_cell_angle_alpha  117.74625
_cell_angle_beta   117.74625
_cell_angle_gamma  93.95005
_cell_volume       970.85935
_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
  Pu1 Pu 0.78522 0.78522 0.00000 1.00000
  Pu2 Pu 0.21478 0.21478 0.00000 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Pu4 Pu 0.50000 0.00000 0.50000 1.00000
  P1 P 0.75318 0.66749 0.60378 1.00000
  P2 P 0.06371 0.14940 0.39622 1.00000
  P3 P 0.93629 0.33251 0.08569 1.00000
  P4 P 0.24682 0.85060 0.91431 1.00000
  P5 P 0.85060 0.93629 0.60378 1.00000
  P6 P 0.33251 0.24682 0.39622 1.00000
  P7 P 0.14940 0.75318 0.08569 1.00000
  P8 P 0.66749 0.06371 0.91431 1.00000
  P9 P 0.43879 0.60165 0.38265 1.00000
  P10 P 0.21900 0.05613 0.61735 1.00000
  P11 P 0.78100 0.39835 0.83713 1.00000
  P12 P 0.56121 0.94387 0.16287 1.00000
  P13 P 0.94387 0.78100 0.38265 1.00000
  P14 P 0.39835 0.56121 0.61735 1.00000
  P15 P 0.05613 0.43879 0.83713 1.00000
  P16 P 0.60165 0.21900 0.16287 1.00000
  O1 O 0.77822 0.77822 0.55644 1.00000
  O2 O 0.22178 0.22178 0.44356 1.00000
  O3 O 0.77822 0.22178 0.00000 1.00000
  O4 O 0.22178 0.77822 0.00000 1.00000
  O5 O 0.76347 0.74765 0.76355 1.00000
  O6 O 0.98410 0.99991 0.23645 1.00000
  O7 O 0.01590 0.25235 0.01582 1.00000
  O8 O 0.23653 0.00009 0.98418 1.00000
  O9 O 0.00009 0.01590 0.76355 1.00000
  O10 O 0.25235 0.23653 0.23645 1.00000
  O11 O 0.99991 0.76347 0.01582 1.00000
  O12 O 0.74765 0.98410 0.98418 1.00000
  O13 O 0.84737 0.57658 0.58931 1.00000
  O14 O 0.98726 0.25806 0.41069 1.00000
  O15 O 0.01274 0.42342 0.27079 1.00000
  O16 O 0.15263 0.74194 0.72921 1.00000
  O17 O 0.74194 0.01274 0.58931 1.00000
  O18 O 0.42342 0.15263 0.41069 1.00000
  O19 O 0.25806 0.84737 0.27079 1.00000
  O20 O 0.57658 0.98726 0.72921 1.00000
  O21 O 0.58498 0.56230 0.45183 1.00000
  O22 O 0.11047 0.13315 0.54817 1.00000
  O23 O 0.88953 0.43770 0.02268 1.00000
  O24 O 0.41502 0.86685 0.97732 1.00000
  O25 O 0.86685 0.88953 0.45183 1.00000
  O26 O 0.43770 0.41502 0.54817 1.00000
  O27 O 0.13315 0.58498 0.02268 1.00000
  O28 O 0.56230 0.11047 0.97732 1.00000
  O29 O 0.47471 0.74899 0.40818 1.00000
  O30 O 0.34080 0.06653 0.59182 1.00000
  O31 O 0.65920 0.25101 0.72573 1.00000
  O32 O 0.52529 0.93347 0.27427 1.00000
  O33 O 0.93347 0.65920 0.40818 1.00000
  O34 O 0.25101 0.52529 0.59182 1.00000
  O35 O 0.06653 0.47471 0.72573 1.00000
  O36 O 0.74899 0.34080 0.27427 1.00000
  O37 O 0.32973 0.46928 0.20814 1.00000
  O38 O 0.26114 0.12159 0.79186 1.00000
  O39 O 0.73886 0.53072 0.86045 1.00000
  O40 O 0.67027 0.87841 0.13955 1.00000
  O41 O 0.87841 0.73886 0.20814 1.00000
  O42 O 0.53072 0.67027 0.79186 1.00000
  O43 O 0.12159 0.32973 0.86045 1.00000
  O44 O 0.46928 0.26114 0.13955 1.00000
  O45 O 0.38441 0.61559 0.50000 1.00000
  O46 O 0.11559 0.88441 0.50000 1.00000
  O47 O 0.88441 0.38441 0.76882 1.00000
  O48 O 0.61559 0.11559 0.23118 1.00000

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