PuHg(PO4)2

Alexandria ALEX

Alex-ID: agm004875341 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

PuHg(PO4)2

Alex-ID

agm004875341

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

198.39

Å³

晶胞参数 a

5.3131

晶胞参数 b

5.3131

晶胞参数 c

7.9398

α 角

99.60

β 角

99.60

γ 角

64.54

组成

元素组成（原子分数）

组成信息

化学式

PuHg(PO4)2

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0062

eV/atom

形成能

-2.6112

eV/atom

校正后总能量

-96.5129

原始总能量

-90.8945

电子结构

间接带隙

0.1652

直接带隙

0.2383

费米能级态密度

3.0693

总磁矩

4.0000

μB

其他信息

原型 ID

ABC2D8_930_spg12

分解产物

Hg3PO4 Pu2(PO4)3 Hg3(PO4)2

计算时间

2023-01-05 05:34:15.569366

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: agm004875341).

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 agm004875341
data_agm004875341
_cell_length_a     5.31314
_cell_length_b     5.31314
_cell_length_c     7.93976
_cell_angle_alpha  99.59772
_cell_angle_beta   99.59772
_cell_angle_gamma  64.53622
_cell_volume       198.38938
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  P1 P 0.68070 0.68070 0.22386 1.00000
  P2 P 0.31930 0.31930 0.77614 1.00000
  O1 O 0.64463 0.19740 0.80023 1.00000
  O2 O 0.78426 0.78426 0.09017 1.00000
  O3 O 0.77127 0.77127 0.41286 1.00000
  O4 O 0.22873 0.22873 0.58714 1.00000
  O5 O 0.21574 0.21574 0.90983 1.00000
  O6 O 0.19740 0.64463 0.80023 1.00000
  O7 O 0.80260 0.35537 0.19977 1.00000
  O8 O 0.35537 0.80260 0.19977 1.00000

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