Pu(PO3)3

Alexandria ALEX

Alex-ID: agm012883587 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Pu(PO3)3

Alex-ID

agm012883587

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

829.73

Å³

晶胞参数 a

7.2744

晶胞参数 b

9.8800

晶胞参数 c

11.5586

α 角

90.00

β 角

92.81

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pu(PO3)3

4.00 · 7.7%

12.00 · 23.1%

36.00 · 69.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.8596

eV/atom

校正后总能量

-449.4423

原始总能量

-424.1598

电子结构

间接带隙

0.0544

直接带隙

0.0548

费米能级态密度

29.6399

总磁矩

-0.0144

μB

其他信息

原型 ID

AB3C9_41_spg11

分解产物

Pu(PO3)3

计算时间

2025-01-08 04:32:07.562060

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: agm012883587).

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 agm012883587
data_agm012883587
_cell_length_a     7.27444
_cell_length_b     9.87998
_cell_length_c     11.55856
_cell_angle_alpha  90.00000
_cell_angle_beta   92.81433
_cell_angle_gamma  90.00000
_cell_volume       829.72711
_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 0.68665 0.25000 0.96286 1.00000
  Pu2 Pu 0.80985 0.25000 0.47897 1.00000
  Pu3 Pu 0.19015 0.75000 0.52103 1.00000
  Pu4 Pu 0.31335 0.75000 0.03714 1.00000
  P1 P 0.19116 0.25000 0.86973 1.00000
  P2 P 0.16943 0.96866 0.78338 1.00000
  P3 P 0.16943 0.53134 0.78338 1.00000
  P4 P 0.68290 0.75000 0.61058 1.00000
  P5 P 0.76982 0.00992 0.73099 1.00000
  P6 P 0.76982 0.49008 0.73099 1.00000
  P7 P 0.31710 0.25000 0.38942 1.00000
  P8 P 0.23018 0.99008 0.26901 1.00000
  P9 P 0.23018 0.50992 0.26901 1.00000
  P10 P 0.83057 0.03134 0.21662 1.00000
  P11 P 0.83057 0.46866 0.21662 1.00000
  P12 P 0.80884 0.75000 0.13027 1.00000
  O1 O 0.00589 0.25000 0.92212 1.00000
  O2 O 0.36001 0.25000 0.94967 1.00000
  O3 O 0.26288 0.91210 0.89151 1.00000
  O4 O 0.26288 0.58790 0.89151 1.00000
  O5 O 0.95162 0.95280 0.80082 1.00000
  O6 O 0.95162 0.54720 0.80082 1.00000
  O7 O 0.21668 0.91262 0.66810 1.00000
  O8 O 0.21668 0.58738 0.66810 1.00000
  O9 O 0.20175 0.12899 0.77620 1.00000
  O10 O 0.20175 0.37101 0.77620 1.00000
  O11 O 0.65872 0.08508 0.81601 1.00000
  O12 O 0.65872 0.41492 0.81601 1.00000
  O13 O 0.65898 0.87373 0.70029 1.00000
  O14 O 0.65898 0.62627 0.70029 1.00000
  O15 O 0.82284 0.08151 0.62267 1.00000
  O16 O 0.82284 0.41849 0.62267 1.00000
  O17 O 0.51734 0.75000 0.52798 1.00000
  O18 O 0.87172 0.75000 0.56388 1.00000
  O19 O 0.48266 0.25000 0.47202 1.00000
  O20 O 0.12828 0.25000 0.43612 1.00000
  O21 O 0.34102 0.12627 0.29971 1.00000
  O22 O 0.34102 0.37373 0.29971 1.00000
  O23 O 0.17716 0.91849 0.37733 1.00000
  O24 O 0.17716 0.58151 0.37733 1.00000
  O25 O 0.34128 0.91492 0.18399 1.00000
  O26 O 0.34128 0.58508 0.18399 1.00000
  O27 O 0.04838 0.04720 0.19918 1.00000
  O28 O 0.04838 0.45280 0.19918 1.00000
  O29 O 0.78332 0.08738 0.33190 1.00000
  O30 O 0.78332 0.41262 0.33190 1.00000
  O31 O 0.73712 0.08790 0.10849 1.00000
  O32 O 0.73712 0.41210 0.10849 1.00000
  O33 O 0.79825 0.87101 0.22380 1.00000
  O34 O 0.79825 0.62899 0.22380 1.00000
  O35 O 0.63999 0.75000 0.05033 1.00000
  O36 O 0.99411 0.75000 0.07788 1.00000

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