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PuAlCoO6

Alexandria ALEX

Alex-ID: agm005083124 · 空间群: P-31c (#163)

基础信息

化学式
PuAlCoO6
Alex-ID
agm005083124
元素数
4
位点数
18
空间群
P-31c (#163)
晶系
trigonal
体积
204.37
ų
晶胞参数 a
5.1288
Å
晶胞参数 b
5.1288
Å
晶胞参数 c
8.9713
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
PuAlCoO6
Pu
2.00 · 11.1%
Al
2.00 · 11.1%
Co
2.00 · 11.1%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1230
eV/atom
形成能
-2.5453
eV/atom
校正后总能量
-155.7171
eV
原始总能量
-143.5416
eV

电子结构

间接带隙
0.3617
eV
直接带隙
0.5255
eV
费米能级态密度
0.7989
总磁矩
7.9980
μB

其他信息

原型 ID

ABCD6_10_spg163

分解产物

PuO3 CoO8 Al2O3 Co3O4

计算时间

2022-08-09 05:58:52.402095

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: agm005083124).

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 agm005083124
data_agm005083124
_cell_length_a     5.12878
_cell_length_b     5.12878
_cell_length_c     8.97129
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       204.36840
_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 0.33333 0.66667 0.25000 1.00000
  Pu2 Pu 0.66667 0.33333 0.75000 1.00000
  Al1 Al 0.66667 0.33333 0.25000 1.00000
  Al2 Al 0.33333 0.66667 0.75000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  O1 O 0.66089 0.64702 0.13347 1.00000
  O2 O 0.98613 0.33911 0.13347 1.00000
  O3 O 0.33911 0.98613 0.63347 1.00000
  O4 O 0.01387 0.66089 0.86653 1.00000
  O5 O 0.35298 0.33911 0.36653 1.00000
  O6 O 0.98613 0.64702 0.36653 1.00000
  O7 O 0.64702 0.98613 0.86653 1.00000
  O8 O 0.66089 0.01387 0.36653 1.00000
  O9 O 0.01387 0.35298 0.63347 1.00000
  O10 O 0.35298 0.01387 0.13347 1.00000
  O11 O 0.64702 0.66089 0.63347 1.00000
  O12 O 0.33911 0.35298 0.86653 1.00000
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