Sr2PuBiO8

Alexandria ALEX

Alex-ID: agm004906367 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Sr2PuBiO8

Alex-ID

agm004906367

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

191.75

Å³

晶胞参数 a

3.6008

晶胞参数 b

5.5874

晶胞参数 c

9.6171

α 角

95.84

β 角

86.90

γ 角

94.19

组成

元素组成（原子分数）

组成信息

化学式

Sr2PuBiO8

2.00 · 16.7%

1.00 · 8.3%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.1120

eV/atom

形成能

-2.5340

eV/atom

校正后总能量

-91.6659

原始总能量

-86.0476

电子结构

间接带隙

0.5174

直接带隙

0.5964

费米能级态密度

-0.2598

总磁矩

0.9853

μB

其他信息

原型 ID

ABC2D8_359_spg10

分解产物

SrO10 SrPuBiO6 SrPuO4 Sr2Bi2O7

计算时间

2023-01-07 12:25:23.437897

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: agm004906367).

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

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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 agm004906367
data_agm004906367
_cell_length_a     3.60081
_cell_length_b     5.58739
_cell_length_c     9.61708
_cell_angle_alpha  95.84374
_cell_angle_beta   86.89581
_cell_angle_gamma  94.19207
_cell_volume       191.75419
_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
  Sr1 Sr 0.51162 0.47567 0.71924 1.00000
  Sr2 Sr 0.48838 0.52433 0.28076 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  O1 O 0.01593 0.81211 0.30400 1.00000
  O2 O 0.55709 0.82995 0.07279 1.00000
  O3 O 0.97590 0.25898 0.14053 1.00000
  O4 O 0.98407 0.18789 0.69600 1.00000
  O5 O 0.44291 0.17005 0.92721 1.00000
  O6 O 0.02410 0.74102 0.85947 1.00000
  O7 O 0.46632 0.76781 0.54255 1.00000
  O8 O 0.53368 0.23219 0.45745 1.00000

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