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Pu12Hg4N

Alexandria ALEX

Alex-ID: agm099594591 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Pu12Hg4N
Alex-ID
agm099594591
元素数
3
位点数
17
空间群
P4/mmm (#123)
晶系
tetragonal
体积
428.42
ų
晶胞参数 a
9.3739
Å
晶胞参数 b
9.3739
Å
晶胞参数 c
4.8755
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
Pu12Hg4N
Pu
12.00 · 70.6%
Hg
4.00 · 23.5%
N
1.00 · 5.9%

能量与稳定性

凸包上方能量
0.1525
eV/atom
形成能
-0.0678
eV/atom
校正后总能量
-182.5320
eV
原始总能量
-182.5320
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
69.4950
总磁矩
60.0688
μB

其他信息

原型 ID

AB4C12_714_spg123

分解产物

PuHg2 Pu PuN

计算时间

2025-04-21 03:10:35

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: agm099594591).

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 agm099594591
data_agm099594591
_cell_length_a     9.37394
_cell_length_b     9.37394
_cell_length_c     4.87552
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       428.41549
_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 0.24809 0.50000 1.00000
  Pu2 Pu 0.00000 0.24851 0.50000 1.00000
  Pu3 Pu 0.50000 0.75191 0.50000 1.00000
  Pu4 Pu 0.00000 0.75149 0.50000 1.00000
  Pu5 Pu 0.24809 0.50000 0.50000 1.00000
  Pu6 Pu 0.75191 0.50000 0.50000 1.00000
  Pu7 Pu 0.24851 0.00000 0.50000 1.00000
  Pu8 Pu 0.75149 0.00000 0.50000 1.00000
  Pu9 Pu 0.50000 0.50000 0.00000 1.00000
  Pu10 Pu 0.00000 0.50000 0.00000 1.00000
  Pu11 Pu 0.50000 0.00000 0.00000 1.00000
  Pu12 Pu 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.25220 0.25220 0.00000 1.00000
  Hg2 Hg 0.74780 0.25220 0.00000 1.00000
  Hg3 Hg 0.25220 0.74780 0.00000 1.00000
  Hg4 Hg 0.74780 0.74780 0.00000 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
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