导航

HEAS Data Platform · 材料科学计算数据库

Pm2PuPaN6

Alexandria ALEX

Alex-ID: agm004963752 · 空间群: R3 (#146)

基础信息

化学式
Pm2PuPaN6
Alex-ID
agm004963752
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
149.71
ų
晶胞参数 a
5.9690
Å
晶胞参数 b
5.9690
Å
晶胞参数 c
5.9515
Å
α 角
59.90
°
β 角
59.90
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2PuPaN6
Pm
2.00 · 20.0%
Pu
1.00 · 10.0%
Pa
1.00 · 10.0%
N
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0604
eV/atom
形成能
-1.4629
eV/atom
校正后总能量
-95.6755
eV
原始总能量
-95.6755
eV

电子结构

间接带隙
0.6048
eV
直接带隙
0.6933
eV
费米能级态密度
-0.3146
总磁矩
0.9975
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

Pu(PaN2)6 Pu2N3 PmN N2

计算时间

2022-07-29 00:35:52.667052

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: agm004963752).

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 agm004963752
data_agm004963752
_cell_length_a     5.96895
_cell_length_b     5.96896
_cell_length_c     5.95146
_cell_angle_alpha  59.90250
_cell_angle_beta   59.90254
_cell_angle_gamma  60.00012
_cell_volume       149.71455
_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
  Pm1 Pm 0.54788 0.54787 0.35637 1.00000
  Pm2 Pm 0.04625 0.04625 0.86124 1.00000
  Pu1 Pu 0.31606 0.31606 0.05183 1.00000
  Pa1 Pa 0.81300 0.81300 0.56099 1.00000
  N1 N 0.57964 0.16782 0.27450 1.00000
  N2 N 0.16782 0.97803 0.27452 1.00000
  N3 N 0.97804 0.57964 0.27451 1.00000
  N4 N 0.45655 0.65329 0.78708 1.00000
  N5 N 0.65329 0.10308 0.78708 1.00000
  N6 N 0.10308 0.45655 0.78708 1.00000
获取直接链接