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PuNpSbN

Alexandria ALEX

Alex-ID: agm005209907 · 空间群: P4/nmm (#129)

基础信息

化学式
PuNpSbN
Alex-ID
agm005209907
元素数
4
位点数
8
空间群
P4/nmm (#129)
晶系
tetragonal
体积
180.73
ų
晶胞参数 a
4.5056
Å
晶胞参数 b
4.5056
Å
晶胞参数 c
8.9027
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PuNpSbN
Pu
2.00 · 25.0%
Np
2.00 · 25.0%
Sb
2.00 · 25.0%
N
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0992
eV/atom
形成能
-0.8747
eV/atom
校正后总能量
-85.6928
eV
原始总能量
-85.6928
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0099
eV
费米能级态密度
29.7045
总磁矩
-3.3686
μB

其他信息

原型 ID

ABCD_1536_spg129

分解产物

Np2SbN2 NpN Pu4Sb3

计算时间

2022-07-10 16:08:14.496965

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: agm005209907).

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 agm005209907
data_agm005209907
_cell_length_a     4.50562
_cell_length_b     4.50562
_cell_length_c     8.90271
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.73034
_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 0.50000 0.00000 0.84017 1.00000
  Pu2 Pu 0.00000 0.50000 0.15983 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.50000 0.79361 1.00000
  Sb2 Sb 0.50000 0.00000 0.20639 1.00000
  N1 N 0.00000 0.50000 0.41436 1.00000
  N2 N 0.50000 0.00000 0.58564 1.00000
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