CsPu(PO3)4

Alexandria ALEX

Alex-ID: agm022142243 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

CsPu(PO3)4

Alex-ID

agm022142243

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

593.34

Å³

晶胞参数 a

7.2468

晶胞参数 b

9.3380

晶胞参数 c

8.9000

α 角

90.00

β 角

99.88

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CsPu(PO3)4

2.00 · 5.6%

8.00 · 22.2%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.8210

eV/atom

校正后总能量

-294.2071

原始总能量

-277.3521

电子结构

间接带隙

0.0157

直接带隙

0.0157

费米能级态密度

19.7119

总磁矩

10.0000

μB

其他信息

原型 ID

ABC4D12_29_spg4

分解产物

CsPu(PO3)4

计算时间

2024-12-08 23:51:42

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: agm022142243).

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 agm022142243
data_agm022142243
_cell_length_a     7.24677
_cell_length_b     9.33797
_cell_length_c     8.90003
_cell_angle_alpha  90.00000
_cell_angle_beta   99.87803
_cell_angle_gamma  90.00000
_cell_volume       593.33749
_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
  Cs1 Cs 0.17044 0.66892 0.67418 1.00000
  Cs2 Cs 0.82956 0.16892 0.32582 1.00000
  Pu1 Pu 0.29928 0.50342 0.19765 1.00000
  Pu2 Pu 0.70072 0.00342 0.80235 1.00000
  P1 P 0.14617 0.13118 0.04012 1.00000
  P2 P 0.85383 0.63118 0.95988 1.00000
  P3 P 0.56135 0.39472 0.87831 1.00000
  P4 P 0.43865 0.89472 0.12169 1.00000
  P5 P 0.80875 0.57618 0.27725 1.00000
  P6 P 0.19125 0.07618 0.72275 1.00000
  P7 P 0.58355 0.77882 0.42755 1.00000
  P8 P 0.41645 0.27882 0.57245 1.00000
  O1 O 0.34500 0.75246 0.09048 1.00000
  O2 O 0.65500 0.25246 0.90952 1.00000
  O3 O 0.70958 0.52048 0.86292 1.00000
  O4 O 0.29042 0.02048 0.13708 1.00000
  O5 O 0.77508 0.66153 0.11582 1.00000
  O6 O 0.22492 0.16153 0.88418 1.00000
  O7 O 0.04059 0.55813 0.99465 1.00000
  O8 O 0.95941 0.05813 0.00535 1.00000
  O9 O 0.01058 0.53249 0.32093 1.00000
  O10 O 0.98942 0.03249 0.67907 1.00000
  O11 O 0.54996 0.90178 0.29719 1.00000
  O12 O 0.45004 0.40178 0.70281 1.00000
  O13 O 0.57598 0.17387 0.59452 1.00000
  O14 O 0.42402 0.67387 0.40548 1.00000
  O15 O 0.63795 0.85265 0.57646 1.00000
  O16 O 0.36205 0.35265 0.42354 1.00000
  O17 O 0.42698 0.44875 0.97568 1.00000
  O18 O 0.57302 0.94875 0.02432 1.00000
  O19 O 0.22358 0.20438 0.60766 1.00000
  O20 O 0.77642 0.70438 0.39234 1.00000
  O21 O 0.83865 0.76776 0.87068 1.00000
  O22 O 0.16135 0.26776 0.12932 1.00000
  O23 O 0.34281 0.96584 0.72771 1.00000
  O24 O 0.65719 0.46584 0.27229 1.00000

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