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Pu2Re3B4

Alexandria ALEX

Alex-ID: agm005682192 · 空间群: P2_1/c (#14)

基础信息

化学式
Pu2Re3B4
Alex-ID
agm005682192
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
228.02
ų
晶胞参数 a
6.0563
Å
晶胞参数 b
6.2788
Å
晶胞参数 c
6.3220
Å
α 角
90.00
°
β 角
90.00
°
γ 角
108.47
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2Re3B4
Pu
4.00 · 22.2%
Re
6.00 · 33.3%
B
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.1096
eV/atom
形成能
-0.2316
eV/atom
校正后总能量
-189.6045
eV
原始总能量
-189.6045
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
26.9396
总磁矩
-17.1267
μB

其他信息

原型 ID

A2B3C4_99_spg14

分解产物

Pu2(ReB2)3 Re3B Pu

计算时间

2023-06-26 18:55:49.176934

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: agm005682192).

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 agm005682192
data_agm005682192
_cell_length_a     6.05625
_cell_length_b     6.27884
_cell_length_c     6.32199
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.46619
_cell_volume       228.02349
_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 0.56987 0.18537 0.33547 1.00000
  Pu2 Pu 0.93013 0.81463 0.83547 1.00000
  Pu3 Pu 0.43013 0.81463 0.66453 1.00000
  Pu4 Pu 0.06987 0.18537 0.16453 1.00000
  Re1 Re 0.00000 0.50000 0.50000 1.00000
  Re2 Re 0.50000 0.50000 0.00000 1.00000
  Re3 Re 0.75473 0.25202 0.83053 1.00000
  Re4 Re 0.74527 0.74798 0.33053 1.00000
  Re5 Re 0.24527 0.74798 0.16947 1.00000
  Re6 Re 0.25473 0.25202 0.66947 1.00000
  B1 B 0.89020 0.08567 0.54119 1.00000
  B2 B 0.60980 0.91433 0.04119 1.00000
  B3 B 0.10980 0.91433 0.45881 1.00000
  B4 B 0.39020 0.08567 0.95881 1.00000
  B5 B 0.87647 0.50369 0.12232 1.00000
  B6 B 0.62353 0.49631 0.62232 1.00000
  B7 B 0.12353 0.49631 0.87768 1.00000
  B8 B 0.37647 0.50369 0.37768 1.00000
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