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Pu2Br2NF

Alexandria ALEX

Alex-ID: agm044903866 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式
Pu2Br2NF
Alex-ID
agm044903866
元素数
4
位点数
12
空间群
Ibam (#72)
晶系
orthorhombic
体积
280.29
ų
晶胞参数 a
5.5368
Å
晶胞参数 b
5.7559
Å
晶胞参数 c
9.6545
Å
α 角
107.26
°
β 角
106.65
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pu2Br2NF
Pu
4.00 · 33.3%
Br
4.00 · 33.3%
N
2.00 · 16.7%
F
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.1143
eV/atom
校正后总能量
-108.1366
eV
原始总能量
-108.1366
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
36.8810
总磁矩
20.0000
μB

其他信息

原型 ID

ABC2D2_33_spg72

分解产物

Pu2Br2NF

计算时间

2024-12-11 05:24:58

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: agm044903866).

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 agm044903866
data_agm044903866
_cell_length_a     5.53679
_cell_length_b     5.75593
_cell_length_c     9.65450
_cell_angle_alpha  107.25907
_cell_angle_beta   106.64798
_cell_angle_gamma  90.00372
_cell_volume       280.29346
_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 0.92759 0.63781 0.85501 1.00000
  Pu2 Pu 0.42755 0.21795 0.85499 1.00000
  Pu3 Pu 0.57245 0.78205 0.14501 1.00000
  Pu4 Pu 0.07241 0.36219 0.14499 1.00000
  Br1 Br 0.83921 0.09010 0.67825 1.00000
  Br2 Br 0.16079 0.90990 0.32175 1.00000
  Br3 Br 0.66066 0.41007 0.32166 1.00000
  Br4 Br 0.33934 0.58993 0.67834 1.00000
  N1 N 0.74999 0.50001 0.00000 1.00000
  N2 N 0.25001 0.49999 1.00000 1.00000
  F1 F 0.74998 0.99997 0.99997 1.00000
  F2 F 0.25002 0.00003 0.00003 1.00000
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