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PuB5Rh7

Alexandria ALEX

Alex-ID: agm003679544 · 空间群: Imm2 (#44)

基础信息

化学式
PuB5Rh7
Alex-ID
agm003679544
元素数
3
位点数
13
空间群
Imm2 (#44)
晶系
orthorhombic
体积
157.51
ų
晶胞参数 a
5.0374
Å
晶胞参数 b
6.1623
Å
晶胞参数 c
6.1623
Å
α 角
87.63
°
β 角
65.87
°
γ 角
65.87
°

组成

元素组成(原子分数)
组成信息
化学式
PuB5Rh7
Pu
1.00 · 7.7%
B
5.00 · 38.5%
Rh
7.00 · 53.8%

能量与稳定性

凸包上方能量
0.2656
eV/atom
形成能
-0.1895
eV/atom
校正后总能量
-101.6427
eV
原始总能量
-101.6427
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
10.7102
总磁矩
3.4366
μB

其他信息

原型 ID

AB5C7_35_spg44

分解产物

Pu3B2Rh9 B4Rh5 PuB2Rh3

计算时间

2022-04-10 06:23:55.516792

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: agm003679544).

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 agm003679544
data_agm003679544
_cell_length_a     5.03740
_cell_length_b     6.16226
_cell_length_c     6.16226
_cell_angle_alpha  87.63032
_cell_angle_beta   65.87494
_cell_angle_gamma  65.87494
_cell_volume       157.50591
_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 0.01555 0.98445 0.98445 1.00000
  B1 B 0.44102 0.00758 0.47606 1.00000
  B2 B 0.07534 0.00758 0.47606 1.00000
  B3 B 0.44102 0.47606 0.00758 1.00000
  B4 B 0.07534 0.47606 0.00758 1.00000
  B5 B 0.70498 0.79502 0.79502 1.00000
  Rh1 Rh 0.69170 0.30830 0.30830 1.00000
  Rh2 Rh 0.33710 0.66290 0.66290 1.00000
  Rh3 Rh 0.92719 0.40895 0.73667 1.00000
  Rh4 Rh 0.92719 0.73667 0.40895 1.00000
  Rh5 Rh 0.25595 0.24405 0.24405 1.00000
  Rh6 Rh 0.55381 0.73576 0.15662 1.00000
  Rh7 Rh 0.55381 0.15662 0.73576 1.00000
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