PuP2CO7

Alexandria ALEX

Alex-ID: agm005222945 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

PuP2CO7

Alex-ID

agm005222945

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

418.73

Å³

晶胞参数 a

5.9046

晶胞参数 b

7.9536

晶胞参数 c

8.9825

α 角

83.04

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

PuP2CO7

2.00 · 9.1%

4.00 · 18.2%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.5370

eV/atom

形成能

-2.1688

eV/atom

校正后总能量

-185.8789

原始总能量

-176.0468

电子结构

间接带隙

0.0069

直接带隙

0.0204

费米能级态密度

8.2775

总磁矩

8.0000

μB

其他信息

原型 ID

ABC2D7_370_spg11

分解产物

PuP2O7 C

计算时间

2024-11-12 05:19:29

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: agm005222945).

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 agm005222945
data_agm005222945
_cell_length_a     5.90462
_cell_length_b     7.95357
_cell_length_c     8.98249
_cell_angle_alpha  83.03805
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       418.73306
_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 0.25600 0.60733 0.24504 1.00000
  Pu2 Pu 0.75600 0.39267 0.75496 1.00000
  P1 P 0.75599 0.90710 0.27101 1.00000
  P2 P 0.25599 0.09290 0.72899 1.00000
  P3 P 0.75600 0.33744 0.15947 1.00000
  P4 P 0.25600 0.66256 0.84053 1.00000
  C1 C 0.75600 0.12282 0.24059 1.00000
  C2 C 0.25600 0.87718 0.75941 1.00000
  O1 O 0.53720 0.81319 0.26417 1.00000
  O2 O 0.03720 0.18681 0.73583 1.00000
  O3 O 0.47477 0.18683 0.73582 1.00000
  O4 O 0.97477 0.81317 0.26418 1.00000
  O5 O 0.75600 0.31320 0.98800 1.00000
  O6 O 0.25600 0.68680 0.01200 1.00000
  O7 O 0.25606 0.54177 0.44517 1.00000
  O8 O 0.75606 0.45823 0.55483 1.00000
  O9 O 0.97352 0.42071 0.20242 1.00000
  O10 O 0.47352 0.57929 0.79758 1.00000
  O11 O 0.03847 0.57927 0.79762 1.00000
  O12 O 0.53847 0.42073 0.20238 1.00000
  O13 O 0.75600 0.05262 0.39378 1.00000
  O14 O 0.25600 0.94738 0.60622 1.00000

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