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Ho4PuN4

Alexandria ALEX

Alex-ID: agm003597553 · 空间群: I-42m (#121)

基础信息

化学式
Ho4PuN4
Alex-ID
agm003597553
元素数
3
位点数
9
空间群
I-42m (#121)
晶系
tetragonal
体积
170.89
ų
晶胞参数 a
5.6061
Å
晶胞参数 b
5.6061
Å
晶胞参数 c
6.7289
Å
α 角
114.62
°
β 角
114.62
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ho4PuN4
Ho
4.00 · 44.4%
Pu
1.00 · 11.1%
N
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.7433
eV/atom
形成能
-0.9734
eV/atom
校正后总能量
-73.2166
eV
原始总能量
-73.2166
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0129
eV
费米能级态密度
14.7688
总磁矩
5.6806
μB

其他信息

原型 ID

AB4C4_0_spg121

分解产物

Pu HoN

计算时间

2022-04-05 03:58:45.679513

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: agm003597553).

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 agm003597553
data_agm003597553
_cell_length_a     5.60612
_cell_length_b     5.60612
_cell_length_c     6.72894
_cell_angle_alpha  114.61806
_cell_angle_beta   114.61806
_cell_angle_gamma  90.00000
_cell_volume       170.88708
_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
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Ho3 Ho 0.27927 0.27927 0.55853 1.00000
  Ho4 Ho 0.72073 0.72073 0.44147 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  N1 N 0.63551 0.63551 0.75211 1.00000
  N2 N 0.36449 0.88340 0.24789 1.00000
  N3 N 0.11660 0.11660 0.75211 1.00000
  N4 N 0.88340 0.36449 0.24789 1.00000
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