导航

HEAS Data Platform · 材料科学计算数据库

Ba5Pu2O12

Alexandria ALEX

Alex-ID: agm005669722 · 空间群: P-1 (#2)

基础信息

化学式
Ba5Pu2O12
Alex-ID
agm005669722
元素数
3
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
379.36
ų
晶胞参数 a
6.1488
Å
晶胞参数 b
8.1002
Å
晶胞参数 c
9.2228
Å
α 角
84.67
°
β 角
88.44
°
γ 角
56.08
°

组成

元素组成(原子分数)
组成信息
化学式
Ba5Pu2O12
Ba
5.00 · 26.3%
Pu
2.00 · 10.5%
O
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0079
eV/atom
形成能
-3.0827
eV/atom
校正后总能量
-156.3476
eV
原始总能量
-147.9202
eV

电子结构

间接带隙
0.9575
eV
直接带隙
0.9575
eV
费米能级态密度
-0.1849
总磁矩
2.0000
μB

其他信息

原型 ID

A2B5C12_472_spg2

分解产物

Ba3PuO6 BaO3 Ba2PuO5

计算时间

2023-06-26 09:16:27.700176

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: agm005669722).

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 agm005669722
data_agm005669722
_cell_length_a     6.14879
_cell_length_b     8.10015
_cell_length_c     9.22278
_cell_angle_alpha  84.67172
_cell_angle_beta   88.44356
_cell_angle_gamma  56.08077
_cell_volume       379.36499
_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
  Ba1 Ba 0.85440 0.31605 0.21496 1.00000
  Ba2 Ba 0.50103 0.22616 0.51023 1.00000
  Ba3 Ba 0.50000 0.00000 0.00000 1.00000
  Ba4 Ba 0.49897 0.77384 0.48977 1.00000
  Ba5 Ba 0.14560 0.68395 0.78504 1.00000
  Pu1 Pu 0.03003 0.77589 0.27136 1.00000
  Pu2 Pu 0.96997 0.22411 0.72864 1.00000
  O1 O 0.66978 0.04827 0.24229 1.00000
  O2 O 0.01248 0.18724 0.51447 1.00000
  O3 O 0.03176 0.74501 0.05833 1.00000
  O4 O 0.79477 0.07426 0.76037 1.00000
  O5 O 0.86527 0.62201 0.29575 1.00000
  O6 O 0.60246 0.47473 0.67813 1.00000
  O7 O 0.39754 0.52527 0.32187 1.00000
  O8 O 0.20523 0.92574 0.23963 1.00000
  O9 O 0.13473 0.37799 0.70425 1.00000
  O10 O 0.98752 0.81276 0.48553 1.00000
  O11 O 0.96824 0.25499 0.94167 1.00000
  O12 O 0.33022 0.95173 0.75771 1.00000
获取直接链接