K2BaPu2O7

Alexandria ALEX

Alex-ID: agm004588694 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

K2BaPu2O7

Alex-ID

agm004588694

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

210.11

Å³

晶胞参数 a

4.3532

晶胞参数 b

4.3532

晶胞参数 c

11.5062

α 角

79.10

β 角

79.10

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K2BaPu2O7

2.00 · 16.7%

1.00 · 8.3%

2.00 · 16.7%

7.00 · 58.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.0283

eV/atom

校正后总能量

-103.8376

原始总能量

-98.9216

电子结构

间接带隙

0.0000

直接带隙

0.0032

费米能级态密度

6.8160

总磁矩

6.0000

μB

其他信息

原型 ID

AB2C2D7_13_spg12

分解产物

K2BaPu2O7

计算时间

2022-06-26 13:20:19.037075

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: agm004588694).

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 agm004588694
data_agm004588694
_cell_length_a     4.35316
_cell_length_b     4.35316
_cell_length_c     11.50619
_cell_angle_alpha  79.10495
_cell_angle_beta   79.10495
_cell_angle_gamma  89.99997
_cell_volume       210.10871
_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 0.80860 0.80860 0.38302 1.00000
  K2 K 0.19140 0.19140 0.61698 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.59794 0.59794 0.80389 1.00000
  Pu2 Pu 0.40206 0.40206 0.19611 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.31318 0.31318 0.37398 1.00000
  O3 O 0.68682 0.68682 0.62602 1.00000
  O4 O 0.91004 0.41006 0.18017 1.00000
  O5 O 0.41006 0.91004 0.18017 1.00000
  O6 O 0.58994 0.08996 0.81983 1.00000
  O7 O 0.08996 0.58994 0.81983 1.00000

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