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BaPu(BO3)2

Alexandria ALEX

Alex-ID: agm004944707 · 空间群: C2/c (#15)

基础信息

化学式
BaPu(BO3)2
Alex-ID
agm004944707
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
271.26
ų
晶胞参数 a
6.5352
Å
晶胞参数 b
6.5352
Å
晶胞参数 c
6.8276
Å
α 角
101.90
°
β 角
101.90
°
γ 角
100.61
°

组成

元素组成(原子分数)
组成信息
化学式
BaPu(BO3)2
Ba
2.00 · 10.0%
Pu
2.00 · 10.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0763
eV/atom
形成能
-3.1746
eV/atom
校正后总能量
-182.2093
eV
原始总能量
-173.7818
eV

电子结构

间接带隙
0.0085
eV
直接带隙
0.0085
eV
费米能级态密度
5.4125
总磁矩
8.0000
μB

其他信息

原型 ID

ABC2D6_120_spg15

分解产物

Ba(BO2)2 PuO2

计算时间

2022-07-17 20:34:45.479745

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: agm004944707).

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 agm004944707
data_agm004944707
_cell_length_a     6.53518
_cell_length_b     6.53518
_cell_length_c     6.82757
_cell_angle_alpha  101.89846
_cell_angle_beta   101.89846
_cell_angle_gamma  100.61344
_cell_volume       271.26201
_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 0.13791 0.86209 0.25000 1.00000
  Ba2 Ba 0.86209 0.13791 0.75000 1.00000
  Pu1 Pu 0.59713 0.40287 0.25000 1.00000
  Pu2 Pu 0.40287 0.59713 0.75000 1.00000
  B1 B 0.38135 0.13893 0.74559 1.00000
  B2 B 0.86107 0.61865 0.75441 1.00000
  B3 B 0.61865 0.86107 0.25441 1.00000
  B4 B 0.13893 0.38135 0.24559 1.00000
  O1 O 0.93140 0.40745 0.21297 1.00000
  O2 O 0.59255 0.06860 0.28703 1.00000
  O3 O 0.06860 0.59255 0.78703 1.00000
  O4 O 0.40745 0.93140 0.71297 1.00000
  O5 O 0.20311 0.22769 0.11887 1.00000
  O6 O 0.77231 0.79689 0.38113 1.00000
  O7 O 0.79689 0.77231 0.88113 1.00000
  O8 O 0.22769 0.20311 0.61887 1.00000
  O9 O 0.30403 0.53299 0.40059 1.00000
  O10 O 0.46701 0.69597 0.09941 1.00000
  O11 O 0.69597 0.46701 0.59941 1.00000
  O12 O 0.53299 0.30403 0.90059 1.00000
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