K3Pu(PO4)2

Alexandria ALEX

Alex-ID: agm011648165 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

K3Pu(PO4)2

Alex-ID

agm011648165

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

419.77

Å³

晶胞参数 a

7.5704

晶胞参数 b

5.7360

晶胞参数 c

9.6687

α 角

90.00

β 角

91.09

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K3Pu(PO4)2

6.00 · 21.4%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.8533

eV/atom

校正后总能量

-216.1406

原始总能量

-204.9040

电子结构

间接带隙

0.0621

直接带隙

0.0621

费米能级态密度

13.6031

总磁矩

10.0000

μB

其他信息

原型 ID

AB2C3D8_34_spg11

分解产物

K3Pu(PO4)2

计算时间

2024-12-20 05:49:11

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: agm011648165).

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 agm011648165
data_agm011648165
_cell_length_a     7.57035
_cell_length_b     5.73598
_cell_length_c     9.66874
_cell_angle_alpha  90.00000
_cell_angle_beta   91.09420
_cell_angle_gamma  90.00000
_cell_volume       419.77272
_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
  K1 K 0.79681 0.75000 0.41530 1.00000
  K2 K 0.20319 0.25000 0.58470 1.00000
  K3 K 0.35789 0.75000 0.08995 1.00000
  K4 K 0.64211 0.25000 0.91005 1.00000
  K5 K 0.50773 0.75000 0.69135 1.00000
  K6 K 0.49227 0.25000 0.30865 1.00000
  Pu1 Pu 0.00867 0.75000 0.78815 1.00000
  Pu2 Pu 0.99133 0.25000 0.21185 1.00000
  P1 P 0.80935 0.75000 0.07103 1.00000
  P2 P 0.19065 0.25000 0.92897 1.00000
  P3 P 0.76517 0.25000 0.58739 1.00000
  P4 P 0.23483 0.75000 0.41261 1.00000
  O1 O 0.01124 0.75000 0.04661 1.00000
  O2 O 0.98876 0.25000 0.95339 1.00000
  O3 O 0.71579 0.75000 0.92570 1.00000
  O4 O 0.28421 0.25000 0.07430 1.00000
  O5 O 0.75542 0.97155 0.15451 1.00000
  O6 O 0.24458 0.47155 0.84549 1.00000
  O7 O 0.24458 0.02845 0.84549 1.00000
  O8 O 0.75542 0.52845 0.15451 1.00000
  O9 O 0.84517 0.02783 0.65889 1.00000
  O10 O 0.15483 0.52783 0.34111 1.00000
  O11 O 0.15483 0.97217 0.34111 1.00000
  O12 O 0.84517 0.47217 0.65889 1.00000
  O13 O 0.81982 0.25000 0.43212 1.00000
  O14 O 0.18018 0.75000 0.56788 1.00000
  O15 O 0.56320 0.25000 0.60164 1.00000
  O16 O 0.43680 0.75000 0.39836 1.00000

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