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KPuGeHO6

Alexandria ALEX

Alex-ID: agm006336906 · 空间群: P2_1 (#4)

基础信息

化学式
KPuGeHO6
Alex-ID
agm006336906
元素数
5
位点数
20
空间群
P2_1 (#4)
晶系
monoclinic
体积
320.00
ų
晶胞参数 a
7.1184
Å
晶胞参数 b
6.7949
Å
晶胞参数 c
6.7617
Å
α 角
78.07
°
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
KPuGeHO6
K
2.00 · 10.0%
Pu
2.00 · 10.0%
Ge
2.00 · 10.0%
H
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0095
eV/atom
形成能
-2.4281
eV/atom
校正后总能量
-154.6423
eV
原始总能量
-146.2149
eV

电子结构

间接带隙
0.0636
eV
直接带隙
0.1057
eV
费米能级态密度
10.1603
总磁矩
4.0000
μB

其他信息

原型 ID

ABCDE6_45_spg4

分解产物

K2Pu2O7 PuO3 K2Ge8O17 H2O

计算时间

2024-05-04 07:38:52.628096

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: agm006336906).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006336906
data_agm006336906
_cell_length_a     7.11844
_cell_length_b     6.79493
_cell_length_c     6.76174
_cell_angle_alpha  78.07193
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.99857
_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 0.30507 0.72411 0.93175 1.00000
  K2 K 0.80507 0.27589 0.06825 1.00000
  Pu1 Pu 0.96862 0.63534 0.46987 1.00000
  Pu2 Pu 0.46862 0.36466 0.53013 1.00000
  Ge1 Ge 0.46862 0.86180 0.42325 1.00000
  Ge2 Ge 0.96862 0.13820 0.57675 1.00000
  H1 H 0.40962 0.12173 0.14886 1.00000
  H2 H 0.90962 0.87827 0.85114 1.00000
  O1 O 0.99213 0.63903 0.20139 1.00000
  O2 O 0.49213 0.36097 0.79861 1.00000
  O3 O 0.65085 0.68329 0.44284 1.00000
  O4 O 0.15085 0.31671 0.55716 1.00000
  O5 O 0.28957 0.68024 0.50093 1.00000
  O6 O 0.78957 0.31976 0.49907 1.00000
  O7 O 0.94714 0.62432 0.74143 1.00000
  O8 O 0.44714 0.37568 0.25857 1.00000
  O9 O 0.97617 0.97008 0.41273 1.00000
  O10 O 0.47617 0.02992 0.58727 1.00000
  O11 O 0.45321 0.98261 0.16056 1.00000
  O12 O 0.95321 0.01739 0.83944 1.00000
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