导航

HEAS Data Platform · 材料科学计算数据库

Pu(BeP)3

Alexandria ALEX

Alex-ID: agm012376591 · 空间群: R-3 (#148)

基础信息

化学式
Pu(BeP)3
Alex-ID
agm012376591
元素数
3
位点数
14
空间群
R-3 (#148)
晶系
trigonal
体积
227.45
ų
晶胞参数 a
6.3651
Å
晶胞参数 b
6.3656
Å
晶胞参数 c
7.4486
Å
α 角
64.74
°
β 角
64.74
°
γ 角
60.01
°

组成

元素组成(原子分数)
组成信息
化学式
Pu(BeP)3
Pu
2.00 · 14.3%
Be
6.00 · 42.9%
P
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0092
eV/atom
形成能
-0.5316
eV/atom
校正后总能量
-90.9225
eV
原始总能量
-90.9225
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
20.5613
总磁矩
9.9999
μB

其他信息

原型 ID

AB3C3_345_spg148

分解产物

Be3P2 Pu(BeP)2 BeP2

计算时间

2024-12-15 23:58:34

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: agm012376591).

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 agm012376591
data_agm012376591
_cell_length_a     6.36510
_cell_length_b     6.36561
_cell_length_c     7.44857
_cell_angle_alpha  64.74130
_cell_angle_beta   64.73772
_cell_angle_gamma  60.01062
_cell_volume       227.45345
_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 0.33377 0.33384 0.99843 1.00000
  Pu2 Pu 0.66623 0.66616 0.00157 1.00000
  Be1 Be 0.46008 0.78878 0.62480 1.00000
  Be2 Be 0.78887 0.12544 0.62505 1.00000
  Be3 Be 0.12570 0.45984 0.62482 1.00000
  Be4 Be 0.87430 0.54016 0.37518 1.00000
  Be5 Be 0.21113 0.87456 0.37495 1.00000
  Be6 Be 0.53992 0.21122 0.37520 1.00000
  P1 P 0.23733 0.57675 0.27879 1.00000
  P2 P 0.90752 0.23739 0.27899 1.00000
  P3 P 0.57673 0.90778 0.27878 1.00000
  P4 P 0.42327 0.09222 0.72122 1.00000
  P5 P 0.09248 0.76261 0.72101 1.00000
  P6 P 0.76267 0.42325 0.72121 1.00000
获取直接链接